6061-97-8
C₆H₈O₇·192.120 g/mol·CID 5318532
IUPAC: (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid
Also known as: (+)-D-threo-Isocitric acid, RefChem:203647, D-threo-Isocitric acid, (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid, 3-carboxy-2,3-dideoxy-L-threo-pentaric acid (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
192.120g/mol
Exact Mass
192.027003Da
Monoisotopic Mass
192.027003Da
XLogP
-1.8
Polar Surface Area
132.0Ų
Complexity
233
Formal Charge
0
H-Bond Donors
4
H-Bond Acceptors
7
Rotatable Bonds
5
Heavy Atoms
13
Stereo Centers
2
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 192.1 g/mol
MW ≤ 500
✓ -1.8
LogP ≤ 5
✓ 4
H-bond donors ≤ 5
✓ 7
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1