Geometry & MOs

Info

ID:

220035

PubChem CID:

85165169

Reduced:

O8N10C27H44 (1)

Stoich.:

A8B10C27D44 (1)

Weight, g/mol:

636.342404

ΔHf, kcal/mol:

-177.68

Dipole, Da:

10.47

IP(EA), eV:

 -9.62(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(aminomethyl)-N-[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC(=O)CC(NC(=O)CCCCCCCN=C(N)N[N+](=O)[O-])NC(=O)CCCCCCN=C(N)N[N+](=O)[O-]

DOS

IR

Vibrations