Molecule

ID:119001

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅NO₄
Molecular Mass
307.3847
Exact Mass
307.17835829
Charge
0
InChI
InChI=1S/C17H23NO3.H2O/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H2/t13-,14+,15+,16?;
InChIKey
TVKVKSNZFCRXOH-RIMUKSHESA-N
Canonic Smiles
OCC(c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C.O
Isomeric Smiles
N1([C@@H]2C[C@H](OC(=O)C(c3ccccc3)CO)C[C@H]1CC2)C.O
Calculated Properties
JChem
Acid pKa
15.1457405
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7801015
LogD (pH = 7.4)
-0.40574417
Log P
1.571241
Molar Refractivity
80.8164
Polarizability
32.034832
Polar Surface Area
49.77
Rotatable Bonds
5
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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