Geometry & MOs

Info

ID:	64496
PubChem CID:	29201658
Reduced:	ClN2S2O4C18H21 (1)
Stoich.:	AB2C2D4E18F21 (1)
Weight, g/mol:	394.069553
ΔH_f, kcal/mol:	-131.56
Dipole, Da:	7.15
IP(EA), eV:	-8.65(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1S(=O)(=O)N[C@H](CCSC)C(=O)NC2=CC(=CC=C2)Cl

DOS

IR

Vibrations