Molecular Properties | |
SMILES: | COc1cc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)ccc1OC(F)F |
MW: | 424.09 |
Fraction sp3: | 0.32 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 7 |
TPSA: | 77.43 |
cLogP: | 3.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Enamine REAL: | Z19628295 |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
AAR-POS-d2a4d1df-1
NIM-UNI-13494739-3
0.797
TAT-ENA-80bfd3e5-9
0.793
NIM-UNI-13494739-4
0.793
MAT-POS-916a2c5a-1
0.616
MAR-LAB-ff9967db-37
0.615
JOH-MR_-42fa5481-5
0.527
JOH-MR_-42fa5481-7
0.527
JOH-MR_-42fa5481-6
0.510
JOH-MR_-42fa5481-4
0.505
JOH-MR_-42fa5481-2
0.462
JOH-MR_-42fa5481-10
0.454
MAR-LAB-ff9967db-36
0.435
JOH-MR_-42fa5481-1
0.433
MED-COV-4280ac29-30
0.412
MAR-LAB-efb042c5-4
0.411
JOH-MR_-42fa5481-3
0.400
JOH-MR_-42fa5481-9
0.386
JOH-MR_-42fa5481-11
0.382
NIM-UNI-13494739-9
0.378
JOH-MR_-42fa5481-12
0.369
JOH-MR_-42fa5481-14
0.366
JOH-MR_-42fa5481-13
0.365
NIM-UNI-13494739-10
0.365
MAR-LAB-efb042c5-3
0.359
JON-UNI-93996c9d-7
0.315
JON-UNI-93996c9d-4
0.309
JON-UNI-93996c9d-12
0.302
JON-UNI-93996c9d-6
0.295
UNK-UNK-2ede4078-58
0.283
NIM-UNI-13494739-8
0.282
JOH-MR_-42fa5481-8
0.269
UNK-UNK-2ede4078-67
0.264
UNK-UNK-2ede4078-84
0.261
NIM-UNI-13494739-7
0.261
TAT-ENA-80bfd3e5-17
0.261
NIM-UNI-13494739-6
0.260
WIL-UNI-d4749f31-44
0.259
MAR-LAB-efb042c5-1
0.252
UNK-UNK-2ede4078-68
0.250
MAT-POS-b5746674-93
0.248
NIM-UNI-13494739-5
0.248
DAR-DIA-8b715a25-6
0.239
NIM-UNI-13494739-11
0.236
TAT-ENA-80bfd3e5-15
0.235
JAR-KUA-8c13982c-11
0.233
JON-UNI-93996c9d-11
0.231
MAT-POS-b5746674-92
0.230
JAR-KUA-8c13982c-19
0.226
SAD-SAT-5b1897b2-5
0.225
TAT-ENA-80bfd3e5-5
0.225
MAT-POS-b5746674-89
0.225
MAT-POS-fa06b69f-7
0.224
TAT-ENA-80bfd3e5-45
0.224
KRI-MAR-d2e3ef86-25
0.224
JON-UNI-bb9dc649-8
0.223
LON-WEI-4d77710c-25
0.221
LON-WEI-5e7d1b3e-25
0.221
MAT-POS-ea426761-45
0.221
ALP-POS-182116e9-3
0.220
MAR-TRE-6a44bbf2-99
0.220
MAK-UNK-987948f6-15
0.220
NIM-UNI-43fe0159-10
0.219
JON-UNI-93996c9d-9
0.218
DAR-DIA-8b715a25-2
0.218
MAR-TRE-74c6519b-46
0.213
MAR-TRE-e86a56b5-1
0.213
MAR-TRE-36bf7dba-44
0.213
NIM-UNI-13494739-2
0.213
UNK-UNK-2ede4078-77
0.213
MAK-UNK-7c9d1431-19
0.212
CHO-MSK-6e55470f-14
0.211
MAR-TRE-4b834d9a-98
0.210
MAR-TRE-4b834d9a-58
0.210
NAU-LAT-64f4b287-3
0.209
DAR-DIA-8b715a25-4
0.208
MAR-TRE-4b834d9a-68
0.206
MAT-POS-b5746674-88
0.206
MAR-TRE-6a44bbf2-82
0.206
GIA-UNK-20b63697-5
0.206
MAR-TRE-e86a56b5-33
0.205
ARI-TAT-5792557e-10
0.204
MAR-TRE-e86a56b5-17
0.203
MAR-TRE-36bf7dba-48
0.202
NIM-UNI-13494739-12
0.202
MAR-TRE-e86a56b5-38
0.202
MAT-POS-b5746674-96
0.202
MAK-UNK-b1d4dcd7-6
0.202
MAT-POS-b5746674-95
0.202
DOU-UNK-b5326f8f-9
0.202
MAR-TRE-2fd8122f-74
0.202
MAR-TRE-e86a56b5-26
0.200
GIA-UNK-20b63697-6
0.200
MAT-POS-b5746674-94
0.200
TAT-ENA-80bfd3e5-47
0.200
JON-UNI-93996c9d-8
0.200
MAR-TRE-fd17a9b8-34
0.200
MAT-POS-b5746674-4
0.198
ALP-POS-c0ee8219-7
0.198
AGN-NEW-95323f67-3
0.198
AGN-NEW-9315dc74-6
0.198