Geometry & MOs

Info

ID:	135472
PubChem CID:	51876991
Reduced:	SN3O5C25H29 (1)
Stoich.:	AB3C5D25E29 (1)
Weight, g/mol:	419.143426
ΔH_f, kcal/mol:	-150.77
Dipole, Da:	6.54
IP(EA), eV:	-8.49(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-2-[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C[C@H]4CCCO4)OC

DOS

IR

Vibrations