Geometry & MOs

Info

ID:	41281
PubChem CID:	8145598
Reduced:	ClON3C23H29 (1)
Stoich.:	ABC3D23E29 (1)
Weight, g/mol:	397.19209
ΔH_f, kcal/mol:	-5.19
Dipole, Da:	9.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775292
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-7-chloro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C)C1=CC=C(C=C1)[C@@H](C(C)C)[NH2+]CC2=NC(=O)C3=C(N2)C=C(C=C3)Cl

DOS

IR

Vibrations