Molecular Properties | |
SMILES: | O=C1C=CCN1Cc1ccc2c(c1)OCO2 |
MW: | 217.07 |
Fraction sp3: | 0.25 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 2 |
TPSA: | 38.77 |
cLogP: | 1.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Activated double bonds (2)
vinyl michael acceptor1
AAR-POS-d2a4d1df-31
JOH-UNI-e19b918c-9
0.582
SAD-SAT-2ceae68f-8
0.484
MAK-UNK-7c9d1431-14
0.462
MAR-TRE-d3c2bf0e-27
0.452
JOH-IMS-0f19a540-10
0.414
JOH-UNI-e19b918c-11
0.411
AAR-POS-d2a4d1df-31
0.406
JOH-UNI-e19b918c-3
0.400
JOH-UNI-e19b918c-4
0.400
MAR-TRE-fd17a9b8-38
0.400
MAR-TRE-e86a56b5-96
0.382
MAR-TRE-fd17a9b8-44
0.369
MAR-TRE-e86a56b5-54
0.368
MAR-TRE-d0525fbf-19
0.365
JOH-IMS-7e73aedd-1
0.361
MAR-TRE-fd17a9b8-77
0.360
MAR-TRE-04c86cea-61
0.353
LON-WEI-ff7b210a-1
0.349
MAR-TRE-36bf7dba-42
0.346
MAR-TRE-e86a56b5-78
0.346
MAR-TRE-e86a56b5-95
0.346
MAR-TRE-b77b7921-14
0.345
MAR-TRE-fd17a9b8-13
0.342
MAT-POS-b5746674-52
0.341
MAR-TRE-d0525fbf-40
0.337
MAR-TRE-b77b7921-79
0.330
MAR-TRE-b77b7921-64
0.330
MAR-TRE-b77b7921-94
0.330
MAR-TRE-04c86cea-37
0.330
MAR-TRE-04c86cea-98
0.330
MAR-TRE-b77b7921-12
0.330
MAR-TRE-e86a56b5-80
0.329
MAR-TRE-8190bb11-17
0.329
KOV-VNK-5e1a909f-5
0.326
MAR-TRE-b77b7921-37
0.326
MAR-TRE-f5c2d31c-59
0.325
KOV-VNK-5e1a909f-6
0.323
MAR-TRE-b77b7921-56
0.323
MAR-TRE-fd17a9b8-7
0.321
MAR-TRE-f6f5f473-13
0.319
MAR-TRE-d0525fbf-13
0.319
MAR-TRE-e86a56b5-44
0.318
MAR-TRE-d0525fbf-57
0.316
MAR-TRE-e86a56b5-72
0.315
MAR-TRE-14ce9fd6-23
0.312
MAR-TRE-e86a56b5-4
0.310
MAR-TRE-74c6519b-22
0.309
MAR-TRE-0fda4e82-9
0.308
KOV-VNK-5e1a909f-7
0.307
BRU-UNI-248b30bc-44
0.307
JOH-IMS-0f19a540-3
0.306
JOH-IMS-7e73aedd-9
0.306
MAR-TRE-f6f5f473-32
0.306
AAR-POS-0daf6b7e-43
0.304
MAR-TRE-a3327163-47
0.304
MAR-TRE-92684b97-22
0.303
MAK-UNK-7c9d1431-16
0.301
MAR-TRE-6a44bbf2-54
0.301
LON-WEI-5e7d1b3e-55
0.301
LON-WEI-4d77710c-55
0.301
MAR-TRE-aca67d11-9
0.299
CHR-UNL-7577488f-1
0.299
MAR-TRE-d0525fbf-52
0.293
FAR-UNI-9a76d7b5-3
0.292
AAR-POS-fca48359-13
0.292
JOH-IMS-0f19a540-7
0.292
MAR-TRE-d0525fbf-39
0.290
DAV-UNK-07f953a2-3
0.289
MAR-TRE-04c86cea-28
0.287
MAR-TRE-3e4e6814-38
0.286
MAR-TRE-6c5ef77a-13
0.286
MAR-TRE-8a25d817-17
0.286
MAR-TRE-b77b7921-38
0.286
ANT-OPE-22dd17b6-1
0.284
JOH-IMS-0f19a540-13
0.280
JOH-IMS-0f19a540-9
0.278
MAR-TRE-d0525fbf-80
0.278
JOH-IMS-7e73aedd-2
0.275
JOH-IMS-7e73aedd-7
0.273
JOH-IMS-0f19a540-1
0.273
MAR-TRE-dab8f6ea-22
0.273
ANT-OPE-224c11b5-1
0.268
JOH-IMS-0f19a540-11
0.267
JOH-IMS-0f19a540-14
0.267
LON-WEI-5e7d1b3e-10
0.266
LON-WEI-4d77710c-10
0.266
BRU-UNI-418e22dc-10
0.263
JOH-UNI-e19b918c-10
0.262
ANT-OPE-42b176cc-2
0.260
JON-UNI-93996c9d-5
0.260
LON-WEI-8f408cad-11
0.259
LON-WEI-b8d98729-3
0.259
JOH-IMS-0f19a540-8
0.256
JOH-IMS-0f19a540-12
0.256
MAR-TRE-7f7bb9f0-28
0.255
JOH-IMS-7e73aedd-8
0.254
JOH-IMS-0f19a540-2
0.254
MAR-TRE-9d18ae8c-66
0.253
JOH-UNI-e19b918c-6
0.250
MAR-TRE-a9136c7b-71
0.250