Geometry & MOs

Info

ID:	297564
PubChem CID:	117621889
Reduced:	SCl2N5O6H23C25 (1)
Stoich.:	AB2C5D6E23F25 (1)
Weight, g/mol:	484.250812
ΔH_f, kcal/mol:	-25.72
Dipole, Da:	9.24
IP(EA), eV:	-9.44(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[2-(dicyclohexylcarbamoylamino)-1-(1,3-thiazol-5-yl)ethyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C(=O)NN2CCS(=O)(=O)CC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C#CCCO[N+](=O)[O-]

DOS

IR

Vibrations