Geometry & MOs

Info

ID:

190663

PubChem CID:

78037837

Reduced:

SCl2N6O7C31H35 (1)

Stoich.:

AB2C6D7E31F35 (1)

Weight, g/mol:

706.174324

ΔHf, kcal/mol:

-214.07

Dipole, Da:

3.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.904921

Charge, e:

 0

Chem-info

IUPAC name:

6,7-dichloro-2-[1-(3,5-dimethylpyrazol-1-yl)-2-[2-methoxy-5-(sulfinoamino)anilino]-2-oxoethyl]-3-(4-ethoxycarbonylphenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazoline

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)N2C(NC3CC(C(CC3C2=O)Cl)Cl)C(C(=O)NC4=C(C=CC(=C4)NS(=O)[O-])OC)N5C(=CC(=N5)C)C

DOS

IR

Vibrations