Geometry & MOs

Info

ID:	13651
PubChem CID:	396543
Reduced:	NOSC10H10 (2)
Stoich.:	ABCD10E10 (2)
Weight, g/mol:	384.09662
ΔH_f, kcal/mol:	35.65
Dipole, Da:	6.18
IP(EA), eV:	-8.27(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6aS)-2-methoxy-3-phenylmethoxy-11-sulfanyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-thione

Drug info:

PubChemData

Smile

COC1=CC2=C(N3CCC[C@H]3C(=S)N=C2C=C1OCC4=CC=CC=C4)S

DOS

IR

Vibrations