isocitrate(3-)
C₆H₅O₇-₃·189.100 g/mol·CID 5460172
IUPAC: 1-hydroxypropane-1,2,3-tricarboxylate
Also known as: CHEBI:16087, RefChem:1087532, 1-hydroxypropane-1,2,3-tricarboxylate, ODBLHEXUDAPZAU-UHFFFAOYSA-K, 3-carboxylato-2,3-dideoxypentarate (+2 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
189.100g/mol
Exact Mass
189.003527Da
Monoisotopic Mass
189.003527Da
XLogP
0.1
Polar Surface Area
141.0Ų
Complexity
217
Formal Charge
-3
H-Bond Donors
1
H-Bond Acceptors
7
Rotatable Bonds
2
Heavy Atoms
13
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 189.1 g/mol
MW ≤ 500
✓ 0.1
LogP ≤ 5
✓ 1
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)/p-3