Common name
(1Z)-N-[(2R)-3-methylbutan-2-yl]methanimidic acid
IUPAC name
(1Z)-N-[(2R)-3-methylbutan-2-yl]methanimidic acid
SMILES
[C@H](NC=O)(C(C)C)C
Common name
(1Z)-N-[(2R)-3-methylbutan-2-yl]methanimidic acid
IUPAC name
(1Z)-N-[(2R)-3-methylbutan-2-yl]methanimidic acid
SMILES
[C@H](NC=O)(C(C)C)C
INCHI
InChI=1S/C6H13NO/c1-5(2)6(3)7-4-8/h4-6H,1-3H3,(H,7,8)/t6-/m1/s1
FORMULA
C6H13NO
Common name
(1Z)-N-[(2R)-3-methylbutan-2-yl]methanimidic acid
IUPAC name
(1Z)-N-[(2R)-3-methylbutan-2-yl]methanimidic acid
Molecular weight
115.174
clogP
1.050
clogS
-0.601
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
32.59
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03040 | tolprocarb |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hd3_ligand_4_260.mol2 | 3hd3 | 1 | -5.64 | C[C@H](CC)/N=C\O | 7 |
| 3hd3_ligand_4_204.mol2 | 3hd3 | 1 | -5.59 | CC[C@H](C)/N=C\O | 7 |
| 4gm8_ligand_3_196.mol2 | 4gm8 | 0.9375 | -5.86 | C(C)C(CC)/N=C\O | 8 |
| 3hd3_ligand_5_336.mol2 | 3hd3 | 0.9375 | -5.73 | CCC(CC)/N=C\O | 8 |
| 1w6h_ligand_2_147.mol2 | 1w6h | 0.933333 | -5.85 | N(=C\O)\CC(C)C | 7 |
| 4gm8_ligand_2_42.mol2 | 4gm8 | 0.933333 | -5.52 | C(C)C/N=C\O | 6 |
| 4gm8_ligand_3_404.mol2 | 4gm8 | 0.933333 | -5.52 | C(CC)/N=C\O | 6 |
| 3hd3_ligand_3_130.mol2 | 3hd3 | 0.933333 | -5.42 | N(=C\O)\CCC | 6 |
| 1jqy_ligand_3_46.mol2 | 1jqy | 0.933333 | -5.41 | C(CC)/N=C/O | 6 |
| 3hd3_ligand_3_82.mol2 | 3hd3 | 0.933333 | -5.33 | CCC/N=C\O | 6 |
167 ,
17
