Molecule

ID:5088

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇N₃O₃
Molecular Mass
335.35658
Exact Mass
335.12699142
Charge
0
InChI
InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)
InChIKey
FRBAOMHMZCGBOJ-UHFFFAOYSA-N
Canonic Smiles
N#CC1(C(=O)NCCC(=O)O)c2ccccc2N(c2c1cccc2)C
Isomeric Smiles
OC(=O)CCNC(=O)C1(C#N)c2ccccc2N(c2c1cccc2)C
Calculated Properties
JChem
Acid pKa
3.8355834
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.24765858
LogD (pH = 7.4)
-1.3322738
Log P
1.9155257
Molar Refractivity
91.9399
Polarizability
34.785294
Polar Surface Area
93.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.7
LOG S
-3.81
Solubility (Water)
5.14e-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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