Geometry & MOs

Info

ID:	439579
PubChem CID:	135229355
Reduced:	O2N7C22H31 (1)
Stoich.:	A2B7C22D31 (1)
Weight, g/mol:	501.129317
ΔH_f, kcal/mol:	25.53
Dipole, Da:	4.45
IP(EA), eV:	-7.92(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-(1H-imidazol-5-ylmethyl)-3-(1-phenylethenyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

Drug info:

PubChemData

Smile

CC(C)N1C=NC2=C1C(=O)N(C=C2NC3=CN(N=C3OC)C)C4CC(C4)N(C)CC=C

DOS

IR

Vibrations