Geometry & MOs

Info

ID:	188614
PubChem CID:	77742280
Reduced:	FO2N5C25H25 (1)
Stoich.:	AB2C5D25E25 (1)
Weight, g/mol:	502.12157
ΔH_f, kcal/mol:	-0.47
Dipole, Da:	4.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802345
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-3-[1-carbamoyl-2-[(1-cyano-3-methylbutyl)carbamoyl]cyclohexyl]-1H-indole-2-carboxylic acid

Drug info:

PubChemData

Smile

CCNC1=CC=C(C=C1)C(C)C2=NC3=[N+](C(=O)N(C(=O)C3=N2)CC4=CC=CC=C4F)C5CC5

DOS

IR

Vibrations