Geometry & MOs

Info

ID:	256082
PubChem CID:	103136914
Reduced:	ClN2O2C13H19 (1)
Stoich.:	AB2C2D13E19 (1)
Weight, g/mol:	250.121846
ΔH_f, kcal/mol:	-99.42
Dipole, Da:	5.19
IP(EA), eV:	-9.73(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-N-(pyridin-4-ylmethyl)isoquinoline-5,8-diamine

Drug info:

PubChemData

Smile

CC1CCC(O1)CN2C(=O)C=C(N=C2C(C)C)Cl

DOS

IR

Vibrations