Geometry & MOs

Info

ID:	415564
PubChem CID:	135088560
Reduced:	ClN6C19H25 (1)
Stoich.:	AB6C19D25 (1)
Weight, g/mol:	355.189592
ΔH_f, kcal/mol:	89.33
Dipole, Da:	4.99
IP(EA), eV:	-8.43(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=CN1)CN(CCN(C)C)CC2=CN(N=C2)C3=CC=CC=C3Cl

DOS

IR

Vibrations