Geometry & MOs

Info

ID:	218735
PubChem CID:	85089887
Reduced:	Br2O2N4H15C20 (1)
Stoich.:	A2B2C4D15E20 (1)
Weight, g/mol:	506.150108
ΔH_f, kcal/mol:	33.5
Dipole, Da:	1.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.136752
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(tetrazolidin-5-yl)phenyl]propanoate

Drug info:

PubChemData

Smile

CN1C(=O)C2C(=[N+](C1=O)C)N=C(C(=N2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br

DOS

IR

Vibrations