Geometry & MOs

Info

ID:	138072
PubChem CID:	52307416
Reduced:	SN2O5C14H19 (1)
Stoich.:	AB2C5D14E19 (1)
Weight, g/mol:	228.107419
ΔH_f, kcal/mol:	-127.92
Dipole, Da:	19.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814054
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-butan-2-yl]-3-(3,5-difluorophenyl)urea

Drug info:

PubChemData

Smile

CCOC(=O)NCCC(=NS(=O)(=O)C1=CC(=C(C=C1)C)C)[O-]

DOS

IR

Vibrations