Molecule

ID:4885

General Information
Structure
Molecular Formula
C₁₇H₁₅N₃O₂
Molecular Mass
293.3199
Exact Mass
293.11642674
Charge
0
InChI
InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1
InChIKey
MCBPNFWHHNJTGN-LLVKDONJSA-N
Canonic Smiles
C[C@H](c1ccccc1)NC1=C(C(=O)C1=O)Nc1ccncc1
Isomeric Smiles
C[C@H](c1ccccc1)NC1=C(C(=O)C1=O)Nc1ccncc1
Calculated Properties
JChem
Acid pKa
10.928081
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.483454
LogD (pH = 7.4)
1.9054224
Log P
1.9170383
Molar Refractivity
86.0923
Polarizability
31.514177
Polar Surface Area
71.09
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.58
LOG S
-3.64
Solubility (Water)
6.69e-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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