Molecular Properties | |
SMILES: | CCOC(=O)C(CCC#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1 |
MW: | 394.13 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 97.01 |
cLogP: | 2.86 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Order Status | |
Shipped: | 2021-05-12 |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
Long aliphatic chain
UNK-CYC-68f84b31-83
0.670
UNK-CYC-68f84b31-60
0.651
UNK-CYC-68f84b31-62
0.602
UNK-CYC-68f84b31-68
0.579
UNK-CYC-68f84b31-34
0.567
UNK-CYC-68f84b31-81
0.560
UNK-CYC-68f84b31-78
0.550
UNK-CYC-68f84b31-65
0.549
UNK-CYC-68f84b31-41
0.542
UNK-CYC-68f84b31-45
0.538
UNK-CYC-68f84b31-53
0.510
UNK-CYC-68f84b31-64
0.500
UNK-CYC-68f84b31-74
0.490
UNK-CYC-68f84b31-31
0.474
UNK-CYC-68f84b31-90
0.471
UNK-CYC-68f84b31-70
0.470
UNK-CYC-68f84b31-4
0.463
UNK-CYC-68f84b31-32
0.444
UNK-CYC-68f84b31-43
0.441
UNK-CYC-68f84b31-19
0.426
UNK-CYC-68f84b31-79
0.426
UNK-CYC-68f84b31-73
0.423
UNK-CYC-68f84b31-51
0.416
UNK-CYC-68f84b31-46
0.414
UNK-CYC-68f84b31-24
0.404
UNK-CYC-68f84b31-15
0.400
UNK-CYC-68f84b31-48
0.364
UNK-CYC-68f84b31-13
0.360
UNK-CYC-68f84b31-10
0.360
UNK-CYC-68f84b31-26
0.356
UNK-CYC-68f84b31-3
0.348
UNK-CYC-68f84b31-17
0.345
UNK-CYC-68f84b31-54
0.343
UNK-CYC-68f84b31-58
0.343
UNK-CYC-68f84b31-9
0.339
UNK-CYC-68f84b31-30
0.331
UNK-CYC-68f84b31-55
0.328
UNK-CYC-68f84b31-59
0.327
UNK-CYC-68f84b31-14
0.324
UNK-CYC-68f84b31-6
0.319
UNK-CYC-68f84b31-29
0.294
UNK-CYC-68f84b31-39
0.294
UNK-CYC-68f84b31-71
0.293
UNK-CYC-68f84b31-8
0.289
UNK-CYC-68f84b31-52
0.289
UNK-CYC-68f84b31-61
0.286
UNK-CYC-68f84b31-44
0.278
UNK-CYC-68f84b31-12
0.277
UNK-CYC-68f84b31-49
0.275
MAR-TRE-66ac689e-84
0.272
MAR-TRE-1c920f6f-90
0.271
UNK-CYC-68f84b31-47
0.268
UNK-CYC-68f84b31-11
0.263
UNK-CYC-68f84b31-28
0.260
UNK-CYC-68f84b31-37
0.258
UNK-CYC-68f84b31-27
0.252
BEN-VAN-5787f7d3-5
0.250
MAR-TRE-4f781e27-56
0.243
MAR-TRE-a78003aa-96
0.238
BAR-COM-4e090d3a-2
0.236
MAR-TRE-e82e6c98-19
0.233
MAR-TRE-87acfbcc-97
0.233
MAR-TRE-f6f5f473-41
0.233
ALE-UNK-fca05062-5
0.232
MAR-TRE-8190bb11-87
0.231
MAR-TRE-9d18ae8c-80
0.231
AAR-UNI-c25c2f1e-89
0.231
MAR-TRE-66ac689e-45
0.229
MAR-TRE-799db12b-45
0.228
MAR-TRE-799db12b-49
0.228
ERI-UCB-fbdd3ea1-3
0.228
MAR-TRE-8190bb11-70
0.227
MAR-TRE-f6f5f473-42
0.227
BEN-VAN-5787f7d3-13
0.226
GAB-REV-df64cf17-1
0.225
MAR-TRE-9d18ae8c-87
0.223
AAR-UNI-c25c2f1e-103
0.223
RAL-MED-9a5eb9cb-1
0.221
MAR-TRE-4f781e27-27
0.221
MAR-TRE-e82e6c98-71
0.221
MAR-TRE-a9136c7b-22
0.220
MAR-TRE-85681e92-37
0.218
JAR-IMP-dd656357-4
0.217
STE-KUL-d79e3d6a-5
0.217
MAR-TRE-92684b97-5
0.216
MAR-TRE-799db12b-75
0.216
MAR-TRE-66ac689e-87
0.216
MAK-UNK-c44f4be0-4
0.216
MAT-POS-b5746674-123
0.216
MAR-TRE-92684b97-85
0.215
MAR-TRE-799db12b-63
0.215
MAR-TRE-66ac689e-81
0.215
UNK-CYC-68f84b31-40
0.215
MAR-TRE-4f781e27-20
0.214
STE-KUL-d79e3d6a-4
0.214
MAR-TRE-799db12b-78
0.214
MAR-TRE-a3327163-5
0.214
MAR-TRE-e82e6c98-72
0.214
MAR-TRE-4f781e27-39
0.214
MAR-TRE-e86a56b5-35
0.213