Molecule

ID:119385

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆N₂O₄
Molecular Mass
358.43144
Exact Mass
358.18925732
Charge
0
InChI
InChI=1S/C20H24N2O3.H2O/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25;/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25);1H2/t11-,14-,16-,17-,18+;/m0./s1
InChIKey
UXXCUDYYOMDFPX-GPRFVYSASA-N
Canonic Smiles
OC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1.O
Isomeric Smiles
c12c(c3c([nH]1)cccc3)CCN1[C@H]2C[C@@H]2[C@@H](C(=O)O)[C@H](CC[C@H]2C1)O.O
Calculated Properties
JChem
Acid pKa
4.080432
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.71540976
LogD (pH = 7.4)
-0.8704475
Log P
-0.7120498
Molar Refractivity
94.8619
Polarizability
38.015186
Polar Surface Area
76.56
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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