Molecule

ID:6104

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀O₂
Molecular Mass
256.3395
Exact Mass
256.14632988
Charge
0
InChI
InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+
InChIKey
KRDSGPLHVQJFLM-BUHFOSPRSA-N
Canonic Smiles
CCCCCCC#Cc1ccccc1/C=C/C(=O)O
Isomeric Smiles
C(=O)(O)/C=C/c1ccccc1C#CCCCCCC
Calculated Properties
JChem
Acid pKa
4.0724683
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9061522
LogD (pH = 7.4)
2.2301536
Log P
5.3461947
Molar Refractivity
76.738
Polarizability
29.831135
Polar Surface Area
37.3
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.09
LOG S
-5.14
Solubility (Water)
1.87e-03 g/l
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
References
Bioactivity
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