Common name
(1Z)-N-(2-propan-2-ylphenyl)methanimidic acid
IUPAC name
(1Z)-N-(2-propan-2-ylphenyl)methanimidic acid
SMILES
c1(c(cccc1)NC=O)C(C)C
Common name
(1Z)-N-(2-propan-2-ylphenyl)methanimidic acid
IUPAC name
(1Z)-N-(2-propan-2-ylphenyl)methanimidic acid
SMILES
c1(c(cccc1)NC=O)C(C)C
INCHI
InChI=1S/C10H13NO/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-8H,1-2H3,(H,11,12)
FORMULA
C10H13NO
Common name
(1Z)-N-(2-propan-2-ylphenyl)methanimidic acid
IUPAC name
(1Z)-N-(2-propan-2-ylphenyl)methanimidic acid
Molecular weight
163.216
clogP
2.653
clogS
-2.123
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
32.59
Number of Rings
1
Rotatable Bond
2
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bw3_ligand_2_9.mol2 | 4bw3 | 0.609756 | -6.29 | C(C)(C)(C)c1c(N)cccc1 | 11 |
| 4bw1_ligand_2_5.mol2 | 4bw1 | 0.609756 | -6.25 | Nc1ccccc1C(C)(C)C | 11 |
| 4bw2_ligand_2_5.mol2 | 4bw2 | 0.609756 | -6.23 | C(C)(C)(C)c1c(cccc1)N | 11 |
| 4g17_ligand_2_2.mol2 | 4g17 | 0.534884 | -7.34 | C(C)(C)(C)c1ccc(cc1)N | 11 |
| 4l02_ligand_3_25.mol2 | 4l02 | 0.534884 | -7.28 | C(C)c1ccc(N)cc1 | 9 |
| 4hj2_ligand_3_673.mol2 | 4hj2 | 0.534884 | -6.71 | Nc1ccc(cc1)CC | 9 |
| 3dpk_ligand_3_31.mol2 | 3dpk | 0.534884 | -6.44 | Nc1ccc(cc1)CC | 9 |
| 1os5_ligand_1_6.mol2 | 1os5 | 0.521739 | -5.81 | c1cc(c(cc1C(C)(C)C)N)C | 12 |
107 ,
11
