Geometry & MOs

Info

ID:	168870
PubChem CID:	75030914
Reduced:	N3O6C29H29 (1)
Stoich.:	A3B6C29D29 (1)
Weight, g/mol:	352.153541
ΔH_f, kcal/mol:	-154.9
Dipole, Da:	5.17
IP(EA), eV:	-8.43(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1O)OC)C2C3=C(CC(N2)C(=O)NC(C4=CC=CC=C4)C(=O)OC)C5=CC=CC=C5N3

DOS

IR

Vibrations