Geometry & MOs

Info

ID:	43135
PubChem CID:	10318893
Reduced:	ClCoN2O2C19H21 (1)
Stoich.:	ABC2D2E19F21 (1)
Weight, g/mol:	401.114234
ΔH_f, kcal/mol:	-34.53
Dipole, Da:	31.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.187133
Charge, e:	0

Chem-info

IUPAC name:

6-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]hexanoic acid

Drug info:

PubChemData

Smile

C1=C/C(=C/NCC(CCCCl)N/C=C\2/C=CC=CC2=O)/C(=O)C=C1.[Co]

DOS

IR

Vibrations