Common name
1-nitroethane
IUPAC name
1-nitroethane
SMILES
CCN(=O)=O
Common name
1-nitroethane
IUPAC name
1-nitroethane
SMILES
CCN(=O)=O
INCHI
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
FORMULA
C2H5NO2
Common name
1-nitroethane
IUPAC name
1-nitroethane
Molecular weight
75.067
clogP
-1.027
clogS
-0.400
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
34.14
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03249 | fenitropan |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fx6_ligand_frag_4.mol2 | 3fx6 | 0.571429 | -5.35 | CN(=O)=O | 4 |
| 3b7u_ligand_1_0.mol2 | 3b7u | 0.545455 | -5.96 | CC(=O)N=O | 5 |
1168 ,
117
