Geometry & MOs

Info

ID:	148676
PubChem CID:	53788344
Reduced:	ON6C10H17 (1)
Stoich.:	AB6C10D17 (1)
Weight, g/mol:	503.082092
ΔH_f, kcal/mol:	46.34
Dipole, Da:	7.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756118
Charge, e:	0

Chem-info

IUPAC name:

[(6R,7R)-6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-phenylcarbamate

Drug info:

PubChemData

Smile

CC1=C(OC=N1)N(C)CCNC(=[N+](C)C#N)N

DOS

IR

Vibrations