Molecule

ID:2238

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₃NO₃
Molecular Mass
335.48092
Exact Mass
335.24604392
Charge
0
InChI
InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1
InChIKey
SWTFXINHZPXNOX-DZBHQSCQSA-N
Canonic Smiles
CO[C@H]([C@H](C[C@@H](CC[C@@H]([C@@H](C(=O)O)C)N)C)C)Cc1ccccc1
Isomeric Smiles
C(=O)(O)[C@@H](C)[C@@H](N)CC[C@@H](C)C[C@H](C)[C@@H](OC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.1049027
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0045145
LogD (pH = 7.4)
2.0182583
Log P
2.0181413
Molar Refractivity
97.362
Polarizability
38.763287
Polar Surface Area
72.55
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.32
LOG S
-4.9
Solubility (Water)
4.20e-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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