Geometry & MOs

Info

ID:	43115
PubChem CID:	10318658
Reduced:	ClFSO2N5C16H17 (1)
Stoich.:	ABCD2E5F16G17 (1)
Weight, g/mol:	397.155705
ΔH_f, kcal/mol:	-36.7
Dipole, Da:	7.2
IP(EA), eV:	-8.84(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-chlorophenyl)methyl]-6-hydroxy-2-(1-methylazepan-4-yl)phthalazin-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[S@](=O)C[C@H](CF)OCN2C=NC3=C2N=C(N=C3Cl)N

DOS

IR

Vibrations