Geometry & MOs

Info

ID:	81968
PubChem CID:	49855417
Reduced:	ClO2N6C27H27 (1)
Stoich.:	AB2C6D27E27 (1)
Weight, g/mol:	437.185175
ΔH_f, kcal/mol:	34.13
Dipole, Da:	4.66
IP(EA), eV:	-8.63(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-methyl-4-oxoquinazolin-6-yl)methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CC(=CCN(CC1=CC2=C(C=C1Cl)N=NN(C2=O)C)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)C

DOS

IR

Vibrations