Geometry & MOs

Info

ID:	84437
PubChem CID:	49866439
Reduced:	ClNO4C21H23 (1)
Stoich.:	ABC4D21E23 (1)
Weight, g/mol:	357.099457
ΔH_f, kcal/mol:	-118.79
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755479
Charge, e:	0

Chem-info

IUPAC name:

1-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)CCCC(=O)[O-])COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl

DOS

IR

Vibrations