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1-[(3-chlorophenyl)methyl]imidazole-4-carboxylic acid

1-[(3-chlorophenyl)methyl]imidazole-4-carboxylic acid

CAS: 1295542-31-2

Formula: C11H9ClN2O2

SMILES: OC(=O)C1=CN(CC2=CC(Cl)=CC=C2)C=N1

IUPAC: 1-[(3-chlorophenyl)methyl]-1H-imidazole-4-carboxylic acid

InChI: InChI=1S/C11H9ClN2O2/c12-9-3-1-2-8(4-9)5-14-6-10(11(15)16)13-7-14/h1-4,6-7H,5H2,(H,15,16)

Composition: C (55.83%), H (3.83%), Cl (14.98%), N (11.84%), O (13.52%)

Molar Mass: 236.66

Atom Count: 25

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 236.0352552
Formal Charge 0
FSP3 0.09
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey DDJFYFYMPDTGII-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 60.21
Topological Polar Surface Area 55.12
Polarizability 22.75
Ring Count 2
Rotatable Bond Count 3

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