Molecule

ID:119191

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-5-3-6(2)8-7(4-5)9(11)13-10(8)12/h3,6-8H,4H2,1-2H3/t6?,7-,8+/m0/s1
InChIKey
SKPUPCBFIIMALK-ZHFSPANRSA-N
Canonic Smiles
CC1=CC(C)[C@@H]2[C@H](C1)C(=O)OC2=O
Isomeric Smiles
C1(=O)OC(=O)[C@@H]2[C@H]1C(C=C(C2)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4155318
LogD (pH = 7.4)
1.4155318
Log P
1.4155318
Molar Refractivity
46.8276
Polarizability
18.315548
Polar Surface Area
43.37
Rotatable Bonds
0
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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