Geometry & MOs

Info

ID:	329205
PubChem CID:	126731974
Reduced:	ClN8O10C48H53 (1)
Stoich.:	AB8C10D48E53 (1)
Weight, g/mol:	200.094963
ΔH_f, kcal/mol:	-336.8
Dipole, Da:	5.09
IP(EA), eV:	-9.21(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-7-[(E)-prop-1-enyl]-1H-quinazolin-4-one

Drug info:

Smile

C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)[C@H](CCCCN)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)O)C(=O)N[C@@H](C)C(=O)C(=O)N[C@@H]6CCNC6=O

DOS

IR

Vibrations