Molecule

ID:1121

General Information
Structure
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Molecular Formula
C₁₉H₂₅NO₃
Molecular Mass
315.4067
Exact Mass
315.18344367
Charge
0
InChI
InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)
InChIKey
WPGGHFDDFPHPOB-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CC2C(C1)CCCC2)CC(C(=O)O)Cc1ccccc1
Isomeric Smiles
O=C(N1CC2C(C1)CCCC2)CC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.6218934
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9932944
LogD (pH = 7.4)
0.21648112
Log P
2.92444
Molar Refractivity
88.3071
Polarizability
34.530243
Polar Surface Area
57.61
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.17
LOG S
-3.65
Solubility (Water)
7.08e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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