Geometry & MOs

Info

ID:

12064

PubChem CID:

128648

Reduced:

N7O12C31H35 (1)

Stoich.:

A7B12C31D35 (1)

Weight, g/mol:

697.23437

ΔHf, kcal/mol:

-465.58

Dipole, Da:

14.91

IP(EA), eV:

 -8.76(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(2-amino-4-oxo-1H-quinazolin-6-yl)amino]methyl]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CNC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O

DOS

IR

Vibrations