Geometry & MOs

Info

ID:	420616
PubChem CID:	135114359
Reduced:	ClN3O3C18H22 (1)
Stoich.:	AB3C3D18E22 (1)
Weight, g/mol:	380.213364
ΔH_f, kcal/mol:	-92.93
Dipole, Da:	8.29
IP(EA), eV:	-9.07(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-1-(3,4-dimethylphenyl)sulfonyl-7-propyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C(=O)N2C[C@H]([C@H](C2)O)CC3=NNC(=C3)C)Cl

DOS

IR

Vibrations