Geometry & MOs

Info

ID:	128770
PubChem CID:	51057405
Reduced:	ClN2O5H15C20 (1)
Stoich.:	AB2C5D15E20 (1)
Weight, g/mol:	272.071641
ΔH_f, kcal/mol:	-33.35
Dipole, Da:	4.78
IP(EA), eV:	-8.3(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-chlorophenyl)isoquinolin-1-amine;hydrate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)/C=C/C2=CC=C(O2)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]

DOS

IR

Vibrations