Geometry & MOs

Info

ID:	185312
PubChem CID:	77284718
Reduced:	SN2O2H9C10 (1)
Stoich.:	AB2C2D9E10 (1)
Weight, g/mol:	454.167477
ΔH_f, kcal/mol:	5.2
Dipole, Da:	4.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770019
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(2-methoxyphenyl)acetyl]amino]-N-[(2-methoxyphenyl)methyl]-2,3,3a,6a-tetrahydro-1H-thieno[2,3-c]pyrazole-5-carboxamide

Drug info:

PubChemData

Smile

CC=CC1=CC(=C(C=C1)NS(=O)[O-])C#N

DOS

IR

Vibrations