Geometry & MOs

Info

ID:	177495
PubChem CID:	76193970
Reduced:	ClFSO2N7H11C13 (1)
Stoich.:	ABCD2E7F11G13 (1)
Weight, g/mol:	596.347489
ΔH_f, kcal/mol:	47.14
Dipole, Da:	8.34
IP(EA), eV:	-8.74(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[11-oxo-3-(3-piperidin-1-ylpropanoylamino)-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-6-ylidene]methyl]phenyl]-3-piperidin-1-ylpropanamide

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C2=C(N3C=CSC3=N2)C=NN=C(N)N)[N+](=O)[O-])F.Cl

DOS

IR

Vibrations