Molecule

ID:90170

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₄
Molecular Mass
198.21576
Exact Mass
198.08920893
Charge
0
InChI
InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9?,10-/m1/s1
InChIKey
KPWKPGFLZGMMFX-QVDQXJPCSA-N
Canonic Smiles
OC(=O)[C@@]12CCC(C2(C)C)(C(=O)O1)C
Isomeric Smiles
O1C(=O)C2(C)C([C@@]1(CC2)C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.7547987
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.017402854
LogD (pH = 7.4)
-1.5541
Log P
1.7284589
Molar Refractivity
46.9173
Polarizability
19.06304
Polar Surface Area
63.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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