Geometry & MOs

Info

ID:

168586

PubChem CID:

74990974

Reduced:

S2N9O9C45H57 (1)

Stoich.:

A2B9C9D45E57 (1)

Weight, g/mol:

554.325691

ΔHf, kcal/mol:

-276.73

Dipole, Da:

13.43

IP(EA), eV:

 -8.63(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-pentylbenzamide

Drug info:

PubChemData

Smile

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)O)O

DOS

IR

Vibrations