Geometry & MOs

Info

ID:

435792

PubChem CID:

135192430

Reduced:

NO2C18H31 (1)

Stoich.:

AB2C18D31 (1)

Weight, g/mol:

656.193026

ΔHf, kcal/mol:

-126.7

Dipole, Da:

2.31

IP(EA), eV:

 -8.95(0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-pyridin-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC(C)(C)C1C=C(C=C(C1O)C(C)(C)C)CCC(=O)NC

DOS

IR

Vibrations