Molecule

ID:10482

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-17-12-4-2-10(3-5-12)13(16)8-11-6-7-14-9-15-11/h2-7,9,13,16H,8H2,1H3
InChIKey
NCDZMQADLRAVOK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(Cc1ccncn1)O
Isomeric Smiles
C(Cc1ncncc1)(O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.196062
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2273139
LogD (pH = 7.4)
1.2274376
Log P
1.2274393
Molar Refractivity
64.4614
Polarizability
24.86737
Polar Surface Area
55.24
Rotatable Bonds
4
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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