Geometry & MOs

Info

ID:	222866
PubChem CID:	85332808
Reduced:	N2O2S3C25H31 (1)
Stoich.:	A2B2C3D25E31 (1)
Weight, g/mol:	568.187937
ΔH_f, kcal/mol:	24.79
Dipole, Da:	13.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766429
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)-2-hydroxyphenyl]propanoic acid

Drug info:

PubChemData

Smile

C1C[N+]2(CCC1C(C2)OC(=O)N(CC3=CC=CS3)CC4=CC=CS4)CCCC5=CC=CS5

DOS

IR

Vibrations