Geometry & MOs

Info

ID:	187337
PubChem CID:	77560578
Reduced:	F3N5O6H20C21 (1)
Stoich.:	A3B5C6D20E21 (1)
Weight, g/mol:	381.143704
ΔH_f, kcal/mol:	-318.43
Dipole, Da:	5.2
IP(EA), eV:	-9.14(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-cyanophenoxy)-3-[[4-(diaminomethylideneamino)benzoyl]amino]butanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OCC(CC(=O)O)NC(=O)C2=CC=C(C=C2)N=C(N)N)C#N.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations