Geometry & MOs

Info

ID:	140945
PubChem CID:	52787984
Reduced:	SN2O2C16H29 (1)
Stoich.:	AB2C2D16E29 (1)
Weight, g/mol:	299.163377
ΔH_f, kcal/mol:	-68.7
Dipole, Da:	5.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752379
Charge, e:	0

Chem-info

IUPAC name:

N-(3-morpholin-4-ylpropyl)isoquinoline-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)NCCCC[NH+](C)C(C)C)C

DOS

IR

Vibrations