Geometry & MOs

Info

ID:	185407
PubChem CID:	77297137
Reduced:	BNO2C14H22 (1)
Stoich.:	ABC2D14E22 (1)
Weight, g/mol:	321.076786
ΔH_f, kcal/mol:	-161.27
Dipole, Da:	3.28
IP(EA), eV:	-9.11(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-carbamoyl-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(C)N

DOS

IR

Vibrations