Molecule

ID:12908

General Information
Structure
Molecular Formula
C₁₄H₁₈N₂O₃
Molecular Mass
262.30432
Exact Mass
262.13174245
Charge
0
InChI
InChI=1S/C14H18N2O3/c1-2-19-12-3-4-13-10(8-12)7-11(14(18)16-13)9-15-5-6-17/h3-4,7-8,15,17H,2,5-6,9H2,1H3,(H,16,18)
InChIKey
HXWNUNVQIXBCTN-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1cc2cc(OCC)ccc2[nH]c1=O
Isomeric Smiles
c1cc2c(cc1OCC)cc(c(=O)[nH]2)CNCCO
Calculated Properties
JChem
Acid pKa
14.054832
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.205674
LogD (pH = 7.4)
-0.5117205
Log P
0.54665494
Molar Refractivity
75.3472
Polarizability
28.182526
Polar Surface Area
70.59
Rotatable Bonds
6
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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