Common name
(3-ethoxyphenyl)carbamic acid
IUPAC name
(3-ethoxyphenyl)carbamic acid
SMILES
c1c(cc(cc1)NC(=O)O)OCC
Common name
(3-ethoxyphenyl)carbamic acid
IUPAC name
(3-ethoxyphenyl)carbamic acid
SMILES
c1c(cc(cc1)NC(=O)O)OCC
INCHI
InChI=1S/C9H11NO3/c1-2-13-8-5-3-4-7(6-8)10-9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
FORMULA
C9H11NO3
Common name
(3-ethoxyphenyl)carbamic acid
IUPAC name
(3-ethoxyphenyl)carbamic acid
Molecular weight
181.189
clogP
0.779
clogS
-1.749
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
58.56
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03041 | diethofencarb |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ofu_ligand_2_37.mol2 | 2ofu | 0.914894 | -5.90 | O(C)c1ccc(cc1)NC(=O)O | 12 |
| 3chs_ligand_3_46.mol2 | 3chs | 0.787234 | -7.05 | O=CNc1ccc(OC)cc1 | 11 |
| 3chp_ligand_3_3.mol2 | 3chp | 0.787234 | -6.99 | O(C)c1ccc(NC=O)cc1 | 11 |
| 3chr_ligand_3_31.mol2 | 3chr | 0.787234 | -6.98 | C(=O)Nc1ccc(cc1)OC | 11 |
| 3cho_ligand_3_6.mol2 | 3cho | 0.787234 | -6.95 | N(C=O)c1ccc(cc1)OC | 11 |
| 3chq_ligand_3_15.mol2 | 3chq | 0.787234 | -6.94 | N(C=O)c1ccc(cc1)OC | 11 |
| 4x7j_ligand_2_12.mol2 | 4x7j | 0.787234 | -6.42 | O(C)c1ccc(cc1)NC=O | 11 |
| 4li5_ligand_2_12.mol2 | 4li5 | 0.787234 | -6.11 | O(C)c1ccc(NC=O)cc1 | 11 |
104 ,
11
