3-phenyladamantane-1-carboxylic acid

3-phenyladamantane-1-carboxylic acid

CAS: 37589-22-3

Formula: C17H20O2

SMILES: OC(=O)C12CC3CC(C1)CC(C3)(C2)C1=CC=CC=C1

IUPAC: 3-phenyladamantane-1-carboxylic acid

InChI: InChI=1/C17H20O2/c18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,19)

Composition: C (79.65%), H (7.86%), O (12.48%)

Molar Mass: 256.345

Atom Count: 39

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	2
Exact Mass	256.146329884
Formal Charge	0
FSP3	0.59
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	APWLCUAAISKVPI-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	72.96
Topological Polar Surface Area	37.3
Polarizability	28.91
Ring Count	4
Rotatable Bond Count	2

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