Geometry & MOs

Info

ID:	415991
PubChem CID:	135088996
Reduced:	NF2O4C18H25 (1)
Stoich.:	AB2C4D18E25 (1)
Weight, g/mol:	398.114772
ΔH_f, kcal/mol:	-272.01
Dipole, Da:	3.09
IP(EA), eV:	-8.69(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-4-hydroxy-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@]1(CC2(CCN(CC2)CC3=C(C=C(C=C3F)OC)F)OC[C@@H]1O)O

DOS

IR

Vibrations