Geometry & MOs

Info

ID:	217977
PubChem CID:	85088682
Reduced:	BrOSN4H17C18 (1)
Stoich.:	ABCD4E17F18 (1)
Weight, g/mol:	421.131008
ΔH_f, kcal/mol:	47.19
Dipole, Da:	1.64
IP(EA), eV:	-8.39(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(3,5-difluorophenyl)carbamoylamino]-3-(tetrazolidin-5-yl)anilino]-3-oxopropanoic acid

Drug info:

PubChemData

Smile

CNC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1N=CC4=CC=C(C=C4)Br

DOS

IR

Vibrations