Geometry & MOs

Info

ID:	12816
PubChem CID:	146067
Reduced:	N2O4C13H14 (1)
Stoich.:	A2B4C13D14 (1)
Weight, g/mol:	262.095357
ΔH_f, kcal/mol:	-119.69
Dipole, Da:	4.04
IP(EA), eV:	-8.87(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6aS,8S)-3,8-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=O)N3C[C@H](C[C@H]3C=N2)O)O

DOS

IR

Vibrations