Geometry & MOs

Info

ID:

193645

PubChem CID:

78418687

Reduced:

SN4O6C27H34 (1)

Stoich.:

AB4C6D27E34 (1)

Weight, g/mol:

428.260983

ΔHf, kcal/mol:

-244.07

Dipole, Da:

5.56

IP(EA), eV:

 -8.9(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4-methylphenyl)methyl]-4-[[(2-sulfanylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-yl)amino]methyl]cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)N2C(=O)C3C(N(C2=O)CC(=O)NCC4CCCO4)SC5=C3CCN(C5)C(=O)OCC

DOS

IR

Vibrations