Geometry & MOs

Info

ID:	140871
PubChem CID:	52775250
Reduced:	N2O3C21H27 (1)
Stoich.:	A2B3C21D27 (1)
Weight, g/mol:	461.195071
ΔH_f, kcal/mol:	-71.67
Dipole, Da:	2.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.120503
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R)-3-[[3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoyl]amino]-3-(4-methylphenyl)propanoate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](CNC(=O)C2=C3C(=CC=C2)OCCO3)[NH+](C)C

DOS

IR

Vibrations