Molecular Properties | |
SMILES: | COCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N |
MW: | 294.1 |
Fraction sp3: | 0.5 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 72.21 |
cLogP: | 2.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8400557042 |
MolPort: | MolPort-001-636-759 |
Carboxylic acid esters
Ester
MAR-TRE-6c5ef77a-18
0.694
MAR-TRE-a3327163-21
0.641
MAR-TRE-0fda4e82-69
0.619
MAR-TRE-6c5ef77a-9
0.614
MAR-TRE-6c5ef77a-28
0.558
MAR-TRE-0fda4e82-8
0.558
MAR-TRE-a3327163-18
0.557
MAR-TRE-0fda4e82-42
0.551
MAR-TRE-6c5ef77a-29
0.544
MAR-TRE-6c5ef77a-32
0.544
MAR-TRE-a3327163-30
0.544
MAR-TRE-6c5ef77a-17
0.524
MAR-TRE-0fda4e82-53
0.524
MAR-TRE-6c5ef77a-60
0.524
MAR-TRE-1c920f6f-14
0.514
MAR-TRE-a3327163-72
0.513
MAR-TRE-0fda4e82-23
0.493
MAR-TRE-1c920f6f-56
0.415
MAR-TRE-a3327163-25
0.413
MAR-TRE-a3327163-8
0.413
MAR-TRE-1c920f6f-81
0.390
MAR-TRE-6c5ef77a-15
0.385
MAR-TRE-0fda4e82-30
0.380
MAR-TRE-a3327163-6
0.380
MAR-TRE-1c920f6f-94
0.354
MAR-TRE-0fda4e82-19
0.351
MAR-TRE-a3327163-10
0.342
MAR-TRE-a3327163-11
0.338
MAR-TRE-1c920f6f-53
0.337
MAR-TRE-a3327163-88
0.337
MAR-TRE-1c920f6f-29
0.321
MAR-TRE-a3327163-60
0.320
MAR-TRE-a3327163-29
0.318
MAR-TRE-6c5ef77a-71
0.313
MAR-TRE-a3327163-80
0.310
MAR-TRE-a3327163-24
0.310
MAR-TRE-14ce9fd6-50
0.309
MAR-TRE-1c920f6f-100
0.307
MAR-TRE-0fda4e82-13
0.307
MAR-TRE-a3327163-37
0.306
MAR-TRE-1c920f6f-20
0.303
MAR-TRE-1c920f6f-95
0.297
MAR-TRE-14ce9fd6-77
0.296
MAR-TRE-1c920f6f-17
0.295
MAR-TRE-6c5ef77a-48
0.295
MAR-TRE-6c5ef77a-31
0.291
MAR-TRE-0fda4e82-82
0.291
MAR-TRE-1c920f6f-15
0.289
NIC-UNK-64545e17-1
0.287
MAR-TRE-1c920f6f-13
0.284
MAR-TRE-14ce9fd6-70
0.284
MAR-TRE-1c920f6f-11
0.283
MAR-TRE-1c920f6f-96
0.283
MAR-TRE-6c5ef77a-23
0.280
MAR-TRE-0fda4e82-22
0.280
MAR-TRE-0fda4e82-21
0.280
MAR-TRE-a3327163-7
0.278
MAR-TRE-6c5ef77a-10
0.277
MAR-TRE-14ce9fd6-65
0.275
MAR-TRE-6c5ef77a-94
0.272
MAR-TRE-14ce9fd6-86
0.272
MAR-TRE-a3327163-41
0.271
MAR-TRE-1c920f6f-70
0.269
MAR-TRE-14ce9fd6-4
0.268
MAR-TRE-a3327163-76
0.266
MAR-TRE-a3327163-79
0.264
MAT-POS-b5746674-125
0.262
MAR-TRE-1c920f6f-38
0.262
MAR-TRE-0fda4e82-6
0.261
MAR-TRE-1c920f6f-25
0.259
MAR-TRE-14ce9fd6-23
0.258
MAR-TRE-a3327163-5
0.258
MAR-TRE-0fda4e82-59
0.258
MAR-TRE-14ce9fd6-2
0.256
MAR-TRE-6c5ef77a-99
0.256
MAR-TRE-14ce9fd6-57
0.256
MAR-TRE-0fda4e82-12
0.256
MAR-TRE-6c5ef77a-37
0.256
MAR-TRE-6c5ef77a-68
0.253
MAR-TRE-a3327163-1
0.250
MAR-TRE-14ce9fd6-43
0.250
MAR-TRE-6c5ef77a-14
0.247
MAR-TRE-a3327163-82
0.247
MAR-TRE-14ce9fd6-76
0.247
MAR-TRE-14ce9fd6-19
0.247
MAR-TRE-a3327163-38
0.245
MAR-TRE-6c5ef77a-4
0.244
MAR-TRE-6c5ef77a-93
0.244
MAR-TRE-14ce9fd6-15
0.244
MAR-TRE-14ce9fd6-20
0.244
MAR-TRE-6c5ef77a-7
0.244
MAR-TRE-a3327163-12
0.244
MAR-TRE-0fda4e82-31
0.240
MAR-TRE-a3327163-17
0.239
MAR-TRE-14ce9fd6-22
0.239
MAR-TRE-0fda4e82-68
0.238
MAR-TRE-f5c2d31c-6
0.237
MAR-TRE-6c5ef77a-47
0.237
MAR-TRE-6c5ef77a-89
0.237
MAR-TRE-6c5ef77a-3
0.237