Geometry & MOs

Info

ID:	37652
PubChem CID:	8022850
Reduced:	O2N5C22H24 (1)
Stoich.:	A2B5C22D24 (1)
Weight, g/mol:	391.200825
ΔH_f, kcal/mol:	70.72
Dipole, Da:	14.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.928270
Charge, e:	0

Chem-info

IUPAC name:

3-[[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)N2C(=NN=N2)C3(CCCCC3)NC4=CC=CC(=C4)C(=O)[O-]

DOS

IR

Vibrations