Common name
1-methylcyclohexene
IUPAC name
1-methylcyclohexene
SMILES
C1CCC(=CC1)C
Common name
1-methylcyclohexene
IUPAC name
1-methylcyclohexene
SMILES
C1CCC(=CC1)C
INCHI
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
FORMULA
C7H12
Common name
1-methylcyclohexene
IUPAC name
1-methylcyclohexene
Molecular weight
96.170
clogP
2.532
clogS
-1.599
Frequency
0.0003
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01849 | d-limonene |
|
Insecticide | Insecticide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yyr_ligand_frag_0.mol2 | 1yyr | 1 | -6.87 | C1CCC(=CC1)C | 7 |
| 1yys_ligand_frag_0.mol2 | 1yys | 1 | -6.69 | C1CCC(=CC1)C | 7 |
| 2ael_ligand_frag_0.mol2 | 2ael | 1 | -6.61 | C1CCC(=CC1)C | 7 |
| 4lvt_ligand_1_4.mol2 | 4lvt | 0.954545 | -6.33 | CC1=CCCC(C1)(C)C | 9 |
| 2g78_ligand_frag_0.mol2 | 2g78 | 0.913043 | -6.85 | C1(CCCC(=C1)C)(C)C | 9 |
| 1c4v_ligand_1_1.mol2 | 1c4v | 0.909091 | -6.40 | [C@H]1(CC=CCC1)C | 7 |
| 4lvt_ligand_frag_4.mol2 | 4lvt | 0.909091 | -6.25 | C1=CCCC(C1)(C)C | 8 |
105 ,
11
