Molecular Properties | |
SMILES: | COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1 |
MW: | 358.02 |
Fraction sp3: | 0.31 |
HBA: | 2 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 54.12 |
cLogP: | 2.46 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4835944162 |
MolPort: | MolPort-003-983-480 |
iodine
α-Halogen substituted N-heterocycles
Filter9_metal
aryl iodide
unacceptable atoms
MAR-UCB-195bc32d-21
0.493
JOH-MSK-35a8745a-1
0.493
ALE-ACE-2610ee4d-1
0.493
SAN-PRS-3c4a6997-5
0.423
JOH-MSK-ec639444-3
0.414
MAT-POS-b5746674-65
0.387
JOH-MEM-5e386bbd-4
0.378
MAR-TRE-be9ff7d2-73
0.353
JOH-MSK-a63bdd1d-5
0.350
JOH-MSK-a63bdd1d-8
0.342
MAR-UCB-195bc32d-16
0.333
JOH-MSK-a63bdd1d-4
0.333
JOH-MSK-a63bdd1d-1
0.333
AAR-POS-d2a4d1df-2
0.329
MAR-UNI-9ca61fdc-1
0.321
JOH-MEM-5e386bbd-3
0.319
JOH-MEM-5e386bbd-8
0.312
SAN-PRS-3c4a6997-1
0.312
DAR-DIA-eace69ff-35
0.310
JOH-MSK-a63bdd1d-7
0.306
CHA-MCP-85291e1d-3
0.302
MAT-POS-b5746674-64
0.301
GAB-REV-4a4e2ff3-6
0.300
JOH-MEM-5e386bbd-2
0.300
DUN-NEW-f8ce3686-12
0.300
JOH-MEM-4bb7e4cc-1
0.300
MAT-GIT-deadff56-1
0.300
JOH-MEM-5e386bbd-1
0.300
MAR-TRE-85681e92-12
0.299
DAR-DIA-fb20be43-14
0.295
JOH-MSK-a63bdd1d-6
0.295
WIL-LEE-364b6ea8-13
0.294
JOH-MSK-a63bdd1d-2
0.294
SAN-PRS-3c4a6997-2
0.293
MAR-UCB-195bc32d-23
0.293
MAK-UNK-be5ffcbc-9
0.287
MAR-TRE-d3c2bf0e-32
0.286
MAR-TRE-be9ff7d2-7
0.286
DAR-DIA-caba39e3-4
0.283
MAT-POS-4e253971-3
0.282
MAR-TRE-c317dd82-38
0.280
MAK-UNK-10572812-10
0.279
SIM-DEM-5935bd74-4
0.278
MAR-TRE-e86a56b5-83
0.278
MAR-TRE-85681e92-20
0.278
MAT-GIT-deadff56-2
0.277
ANT-DIA-b7f58f21-4
0.277
ROB-UNI-b2e39629-6
0.274
MAT-POS-b5746674-66
0.273
AMD-UAU-3d234461-1
0.269
CHA-MCP-85291e1d-7
0.267
GAB-REV-4a4e2ff3-8
0.266
ROB-UNI-b2e39629-7
0.264
MAR-TRE-e86a56b5-64
0.264
SCO-VAN-260d9628-5
0.263
MAR-TRE-d0525fbf-6
0.262
MAR-TRE-c317dd82-56
0.261
BAR-COM-0f94fc3d-39
0.261
MAR-TRE-d0525fbf-8
0.260
NAU-LAT-30527ac5-6
0.260
DAR-DIA-caba39e3-11
0.259
MAR-TRE-d0525fbf-68
0.257
DUN-NEW-f8ce3686-21
0.256
TAM-UNI-d1c3dd9f-23
0.256
GAB-REV-4a4e2ff3-21
0.255
NAU-LAT-81109c57-5
0.255
MAR-TRE-d0525fbf-71
0.255
CHA-MCP-85291e1d-1
0.253
MAR-TRE-4f39ef4a-34
0.253
GAB-REV-4a4e2ff3-15
0.253
MAR-TRE-04c86cea-58
0.252
MAR-TRE-7f7bb9f0-73
0.252
GAB-REV-4a4e2ff3-9
0.250
MAR-TRE-3e4e6814-2
0.250
MAR-TRE-74c6519b-77
0.250
MAR-TRE-04c86cea-33
0.248
MAR-TRE-d0525fbf-37
0.248
MAR-TRE-1c920f6f-59
0.247
DAR-DIA-fb20be43-13
0.245
EDJ-MED-c8e7a002-2
0.244
JOK-SYG-b7365cd7-1
0.244
JOH-MSK-ec639444-1
0.244
SAN-PRS-3c4a6997-3
0.244
WIL-LEE-23e8b574-2
0.244
GAB-REV-4a4e2ff3-17
0.243
MAR-TRE-7f7bb9f0-3
0.243
MAR-TRE-7f7bb9f0-70
0.243
MAR-TRE-4b834d9a-23
0.242
MAT-POS-590ac91e-39
0.242
MAR-UCB-f313ec4d-4
0.242
MAR-TRE-9c797165-63
0.242
MAR-TRE-c8530538-52
0.242
MAK-UNK-be5ffcbc-6
0.242
ELE-IMP-dfb36048-2
0.241
NAU-LAT-81109c57-1
0.241
CAL-AMP-9edebd8f-1
0.241
DUN-NEW-f8ce3686-10
0.241
MAR-TRE-d0525fbf-3
0.240
GAB-REV-4a4e2ff3-3
0.240
TAM-UNI-c140e31a-2
0.240