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mozavaptan hydrochloride

mozavaptan hydrochloride

CAS: 138470-70-9

Formula: C27H30ClN3O2

SMILES: Cl.CN(C)C1CCCN(C(=O)C2=CC=C(NC(=O)C3=CC=CC=C3C)C=C2)C2=CC=CC=C12

IUPAC: N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide hydrochloride

InChI: InChI=1/C27H29N3O2.ClH/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30;/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31);1H

Composition: C (69.89%), H (6.52%), Cl (7.64%), N (9.06%), O (6.90%)

Molar Mass: 464.01

Atom Count: 63

Heavy Atom Count: 33

Properties
Properties
Common Names mozavaptan hydrochloride
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 463.2026549
Formal Charge 0
FSP3 0.26
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey MOROBKPIULFQDC-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 131.04
Topological Polar Surface Area 52.65
Polarizability 49.17
Ring Count 4
Rotatable Bond Count 4

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