Geometry & MOs

Info

ID:	187869
PubChem CID:	77636029
Reduced:	O7C27H40 (1)
Stoich.:	A7B27C40 (1)
Weight, g/mol:	388.189275
ΔH_f, kcal/mol:	-312.94
Dipole, Da:	7.22
IP(EA), eV:	-9.56(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-N-[3-hydroxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfonyl]azepan-4-yl]-4-methylpentanamide

Drug info:

PubChemData

Smile

CCCCCC(=O)OC1CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3O)C)(C(=O)CO)O)C

DOS

IR

Vibrations