Geometry & MOs

Info

ID:	431671
PubChem CID:	135171767
Reduced:	O2F3N3C28H38 (1)
Stoich.:	A2B3C3D28E38 (1)
Weight, g/mol:	545.16132
ΔH_f, kcal/mol:	-247.85
Dipole, Da:	6.51
IP(EA), eV:	-8.59(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[4-[(4-bromocyclohexyl)-(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)CC(C)C1=CC(=C(C=C1)N(CC(C)C)C2CCCCC2)NC3=NC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations