Responsive image

Common name

p-tolyl acetate

IUPAC name

p-tolyl acetate

SMILES

O(C(=O)C)c1ccc(cc1)C

Common name

p-tolyl acetate

IUPAC name

p-tolyl acetate

SMILES

O(C(=O)C)c1ccc(cc1)C

INCHI

InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3

FORMULA

C9H10O2

Responsive image

Common name

p-tolyl acetate

IUPAC name

p-tolyl acetate





Molecular weight

150.175

clogP

2.158

clogS

-2.236

Frequency

0.0003





HBond Acceptor

2

HBond Donor

0

Total Polar
Surface Area

26.3

Number of Rings

1

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01631 Bisacodyl Responsive image Cathartics; Laxatives; Alimentary Tract and Metabolism; Drugs for Constipation; Enemas; Contact Laxatives; Indicated for cleansing of the colon as a preparation for colonoscopy in adults.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
3fhe_ligand_4_56.mol2 3fhe 0.8 -7.57 C(C)Oc1ccc(cc1)C 10
3fh8_ligand_4_10.mol2 3fh8 0.8 -7.52 O(CC)c1ccc(C)cc1 10
1i7g_ligand_4_64.mol2 1i7g 0.8 -6.98 O(CC)c1ccc(cc1)C 10
1i7i_ligand_4_64.mol2 1i7i 0.8 -6.94 C(C)Oc1ccc(cc1)C 10
1fm9_ligand_4_260.mol2 1fm9 0.8 -6.92 c1(ccc(cc1)OCC)C 10
1nyx_ligand_4_65.mol2 1nyx 0.8 -6.82 C(C)Oc1ccc(cc1)C 10
1kkq_ligand_4_795.mol2 1kkq 0.8 -6.56 C(C)Oc1ccc(C)cc1 10
1d3p_ligand_4_325.mol2 1d3p 0.8 -6.45 O(CC)c1ccc(cc1)C 10
1d3q_ligand_4_250.mol2 1d3q 0.8 -6.36 C(Oc1ccc(cc1)C)C 10
132 , 14