Geometry & MOs

Info

ID:	423502
PubChem CID:	135119620
Reduced:	ClN2O4C18H25 (1)
Stoich.:	AB2C4D18E25 (1)
Weight, g/mol:	382.192629
ΔH_f, kcal/mol:	-154.47
Dipole, Da:	5.84
IP(EA), eV:	-8.62(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)CN2C[C@@H]3COC[C@H](C2)NC3=O)Cl)OCC

DOS

IR

Vibrations