Molecule

ID:2386

General Information
Structure
Molecular Formula
C₁₅H₂₀N₂O₄
Molecular Mass
292.3303
Exact Mass
292.14230713
Charge
0
InChI
InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+
InChIKey
STTRYQAGHGJXJJ-LICLKQGHSA-N
Canonic Smiles
COc1ccc(cc1OC1CCCC1)/C(=N/OC(=O)N)/C
Isomeric Smiles
O=C(N)O/N=C(\C)/c1ccc(OC)c(c1)OC1CCCC1
Calculated Properties
JChem
Acid pKa
13.286518
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3890362
LogD (pH = 7.4)
2.3890798
Log P
2.3890798
Molar Refractivity
77.4503
Polarizability
30.172537
Polar Surface Area
83.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.22
LOG S
-4.18
Solubility (Water)
1.92e-02 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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