Geometry & MOs

Info

ID:	324427
PubChem CID:	126677658
Reduced:	ClN2O6C42H49 (1)
Stoich.:	AB2C6D42E49 (1)
Weight, g/mol:	367.218115
ΔH_f, kcal/mol:	-147.91
Dipole, Da:	5.09
IP(EA), eV:	-9.02(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamothioic S-acid

Drug info:

PubChemData

Smile

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC1[C@H](O1)OCCOC(=O)C(CC2=CC(=O)NC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations