Geometry & MOs

Info

ID:

215637

PubChem CID:

85085016

Reduced:

O12N14C53H92 (1)

Stoich.:

A12B14C53D92 (1)

Weight, g/mol:

1117.341551

ΔHf, kcal/mol:

-626.86

Dipole, Da:

6.1

IP(EA), eV:

 -9.3(0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4-methoxyphenyl)methyl 3-[(1,4-diamino-5,6,7,8-tetrahydroquinazolin-1-ium-2-yl)sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;chloride

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)N

DOS

IR

Vibrations