Geometry & MOs

Info

ID:	236901
PubChem CID:	92715530
Reduced:	O4N5H17C20 (1)
Stoich.:	A4B5C17D20 (1)
Weight, g/mol:	403.192963
ΔH_f, kcal/mol:	34.31
Dipole, Da:	5.67
IP(EA), eV:	-8.97(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,8aS)-4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NNC(=C2)C3=NN([C@H](O3)C4=CC=CC=C4[N+](=O)[O-])C(=O)C

DOS

IR

Vibrations