Molecule

ID:75812

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈O₂
Molecular Mass
170.24872
Exact Mass
170.13067982
Charge
0
InChI
InChI=1S/C10H18O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/t8-,9+
InChIKey
QCNUKEGGHOLBES-DTORHVGOSA-N
Canonic Smiles
CCC[C@@H]1CC[C@@H](CC1)C(=O)O
Isomeric Smiles
O=C([C@@H]1CC[C@@H](CC1)CCC)O
Calculated Properties
JChem
Acid pKa
5.005544
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4515882
LogD (pH = 7.4)
0.7008228
Log P
3.066313
Molar Refractivity
47.5965
Polarizability
18.930742
Polar Surface Area
37.3
Rotatable Bonds
3
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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