Geometry & MOs

Info

ID:	308254
PubChem CID:	125324710
Reduced:	ClH2N3C4O4 (1)
Stoich.:	AB2C3D4E4 (1)
Weight, g/mol:	343.200825
ΔH_f, kcal/mol:	-56.85
Dipole, Da:	2.37
IP(EA), eV:	-11.72(-2.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S)-2-[(4aS)-4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl]-5-cyclopropyl-3,4-dihydropyrazol-3-yl]butanamide

Drug info:

PubChemData

Smile

[C@H]1(C(=O)NC(=O)N=C1Cl)[N+](=O)[O-]

DOS

IR

Vibrations