Geometry & MOs

Info

ID:

134198

PubChem CID:

51661609

Reduced:

N4O5H21C26 (1)

Stoich.:

A4B5C21D26 (1)

Weight, g/mol:

504.28826

ΔHf, kcal/mol:

-103.1

Dipole, Da:

9.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.030232

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-butan-2-yl]-3-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide

Drug info:

PubChemData

Smile

CC1=CC2=[N+](C=C1)C(=O)C=C(N2)COC3=CC=CC(=C3)NC(=O)CN4C(=O)C5=CC=CC=C5C4=O

DOS

IR

Vibrations