Geometry & MOs

Info

ID:	148982
PubChem CID:	53788653
Reduced:	Cl2O2N3C27H27 (1)
Stoich.:	A2B2C3D27E27 (1)
Weight, g/mol:	495.148032
ΔH_f, kcal/mol:	-11.6
Dipole, Da:	5.25
IP(EA), eV:	-8.55(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,4-dichlorophenyl)-N-[(3S)-2-(6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

Drug info:

PubChemData

Smile

CC(C)C1(C=CC=CC1=O)C2[C@@H](N=CC3=CC=CC=C3N2)NC(=O)CCC4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations