Molecule

ID:47542

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₉NO₅
Molecular Mass
363.44796
Exact Mass
363.20457303
Charge
0
InChI
InChI=1S/C20H29NO5/c1-6-13(2)15-9-7-8-10-17(15)25-14-11-16(18(22)23)21(12-14)19(24)26-20(3,4)5/h7-10,13-14,16H,6,11-12H2,1-5H3,(H,22,23)/t13?,14-,16-/m0/s1
InChIKey
WFEGKQDJVJBDSU-DSUHRAPHSA-N
Canonic Smiles
CCC(c1ccccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccccc1C(C)CC
Calculated Properties
JChem
Acid pKa
3.887262
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4441082
LogD (pH = 7.4)
0.8419579
Log P
4.0620832
Molar Refractivity
97.429
Polarizability
38.417747
Polar Surface Area
76.07
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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