Molecule

ID:5235

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇NO₃
Molecular Mass
317.42258
Exact Mass
317.19909373
Charge
0
InChI
InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKey
ONABDOMWRCXLPX-KRWDZBQOSA-N
Canonic Smiles
CCCC[C@H](NC(=O)OC1(CCCC1)Cc1ccccc1)C=O
Isomeric Smiles
CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCCC1)C=O
Calculated Properties
JChem
Acid pKa
13.946183
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4040747
LogD (pH = 7.4)
4.4040747
Log P
4.4040747
Molar Refractivity
90.0357
Polarizability
35.51057
Polar Surface Area
55.4
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.84
LOG S
-4.77
Solubility (Water)
5.34e-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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