Molecule

ID:11670

General Information
Structure
Molecular Formula
C₁₁H₁₆O₂
Molecular Mass
180.24354
Exact Mass
180.11502975
Charge
0
InChI
InChI=1S/C11H16O2/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13/h8H,1,4-6H2,2-3H3,(H,12,13)
InChIKey
JBNCRMFOHKBEFO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CCC(C1)C(C2=C)(C)C
Isomeric Smiles
C12(C(=C)C(C(C1)CC2)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.6877465
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4776773
LogD (pH = 7.4)
-0.3001834
Log P
2.3513348
Molar Refractivity
49.8421
Polarizability
19.801823
Polar Surface Area
37.3
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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