Geometry & MOs

Info

ID:	313626
PubChem CID:	126616739
Reduced:	ClFNO3H7C13 (1)
Stoich.:	ABCD3E7F13 (1)
Weight, g/mol:	447.291949
ΔH_f, kcal/mol:	-38.4
Dipole, Da:	4.86
IP(EA), eV:	-10.29(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,5R)-N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)C2=CC(=C(C=C2)[N+](=O)[O-])F)Cl

DOS

IR

Vibrations