isocitric acid
C₆H₈O₇·192.120 g/mol·CID 1198
IUPAC: 1-hydroxypropane-1,2,3-tricarboxylic acid
Also known as: 320-77-4, 1-Hydroxypropane-1,2,3-tricarboxylic acid, 3-carboxy-2,3-dideoxypentaric acid, 1-Hydroxytricarballylic acid, 9RW6G5D4MQ (+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
0
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)
Isomers8 compounds with formula C₆H₈O₇
2-hydroxypropane-1,2,3-tricarboxylic acid
CID 311 · 192.1 g/mol
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid
CID 5318532 · 192.1 g/mol
hydron;2-hydroxypropane-1,2,3-tricarboxylate
CID 19782904 · 192.1 g/mol
(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
CID 122306 · 192.1 g/mol
2-(carboxymethyl)-2-hydroxybutanedioate;hydron
CID 88113319 · 192.1 g/mol
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid
CID 46926211 · 192.1 g/mol
(3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoic acid
CID 102287 · 192.1 g/mol
(2R,3S)-2,3-dihydroxy-5-oxohexanedioic acid
CID 439290 · 192.1 g/mol