Molecule

ID:119021

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₃
Molecular Mass
230.25916
Exact Mass
230.09429431
Charge
0
InChI
InChI=1S/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)/t11-,12+/m0/s1
InChIKey
JJALHZDTTJJYCI-NWDGAFQWSA-N
Canonic Smiles
O=C(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)O
Isomeric Smiles
[C@@H]1(C(=O)c2ccccc2)[C@H](C(=O)O)CC=CC1
Calculated Properties
JChem
Acid pKa
4.2172456
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2028407
LogD (pH = 7.4)
-0.51642984
Log P
2.5052185
Molar Refractivity
65.0195
Polarizability
24.653429
Polar Surface Area
54.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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