Geometry & MOs

Info

ID:	134096
PubChem CID:	51643559
Reduced:	ClOS2N5C22H24 (1)
Stoich.:	ABC2D5E22F24 (1)
Weight, g/mol:	410.184172
ΔH_f, kcal/mol:	51.1
Dipole, Da:	2.59
IP(EA), eV:	-8.65(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-nitrophenyl)methyl (1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)NC2=NN=C(S2)S[C@@H](C)C(=O)N3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations