Molecule

ID:4633

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1
InChIKey
RCBHCHBXRBYJGU-NSHDSACASA-N
Canonic Smiles
CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
Isomeric Smiles
OC(=O)[C@@H](CCCC)c1c2ccccc2[nH]c1
Calculated Properties
JChem
Acid pKa
4.8165927
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8218455
LogD (pH = 7.4)
1.0484917
Log P
3.5864484
Molar Refractivity
66.8296
Polarizability
27.10292
Polar Surface Area
53.09
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.42
LOG S
-3.34
Solubility (Water)
1.06e-01 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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