Geometry & MOs

Info

ID:

195751

PubChem CID:

78730924

Reduced:

O2N4C22H27 (1)

Stoich.:

A2B4C22D27 (1)

Weight, g/mol:

397.247775

ΔHf, kcal/mol:

-8.24

Dipole, Da:

12.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.186988

Charge, e:

 0

Chem-info

IUPAC name:

2-[butyl-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methyl]amino]-N-(4-cyanophenyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)NC(=O)C[NH+](C)C(C)C2=NC(=O)C3C=CC=CC3=N2)C

DOS

IR

Vibrations