Geometry & MOs

Info

ID:	193207
PubChem CID:	78356523
Reduced:	O3N6C17H22 (1)
Stoich.:	A3B6C17D22 (1)
Weight, g/mol:	427.240582
ΔH_f, kcal/mol:	-41.27
Dipole, Da:	7.11
IP(EA), eV:	-8.67(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-pyrrolidin-1-ylpropyl)-4-[[(2-sulfanylidene-4aH-quinazolin-4-yl)amino]methyl]cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC(C)N1C2C(N=C1NN=CC3=CC=C(C=C3)OC)N(C(=O)NC2=O)C

DOS

IR

Vibrations