Geometry & MOs

Info

ID:	223597
PubChem CID:	85335290
Reduced:	ClSO3N4C21H27 (1)
Stoich.:	ABC3D4E21F27 (1)
Weight, g/mol:	450.102559
ΔH_f, kcal/mol:	-86.12
Dipole, Da:	2.53
IP(EA), eV:	-9.2(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-fluoropiperidin-4-yl]methylamino]-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CCNC(=O)C1=CC=CC(=C1)CNC(=O)NCC2CN(CCO2)CC3=CC=C(S3)Cl

DOS

IR

Vibrations