Geometry & MOs

Info

ID:	433175
PubChem CID:	135173312
Reduced:	NSO2C17H23 (1)
Stoich.:	ABC2D17E23 (1)
Weight, g/mol:	429.18009
ΔH_f, kcal/mol:	-58.41
Dipole, Da:	5.85
IP(EA), eV:	-8.45(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6aS)-2-methoxy-3-[[(4-methylpyrimidin-2-yl)amino]methoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SOCC2CCN(CC2)C(=O)C3CC3

DOS

IR

Vibrations