Molecule

ID:127204

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇NO₃
Molecular Mass
317.42258
Exact Mass
317.19909373
Charge
0
InChI
InChI=1S/C19H27NO3/c1-20-13-11-17(12-14-20)23-18(21)19(22,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3
InChIKey
DZFJGXMHIMAYMW-UHFFFAOYSA-N
Canonic Smiles
CN1CCC(CC1)OC(=O)C(c1ccccc1)(C1CCCC1)O
Isomeric Smiles
C1CN(C)CCC1OC(=O)C(O)(C1CCCC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.535915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.22132821
LogD (pH = 7.4)
1.4795939
Log P
2.8142083
Molar Refractivity
90.0327
Polarizability
35.713936
Polar Surface Area
49.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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