Molecule

ID:696

General Information
Structure
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Molecular Formula
C₁₇H₁₄N₂O₃
Molecular Mass
294.30466
Exact Mass
294.10044232
Charge
0
InChI
InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)
InChIKey
XBPZXDSZHPDXQU-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(C(=O)O)c(=O)c2c1cc(cc2)c1ccncc1
Isomeric Smiles
O=c1c2c(n(CC)cc1C(=O)O)cc(cc2)c1ccncc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.26
LogD (pH = 5.5)
2.03
Log P
2.02
Rotatable Bonds
3
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
6.57
Polar Surface Area
70.50
Polarizability
30.79
Molar Refractivity
83.06
LOG S
-3.06
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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