Molecule

ID:31342

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₂
Molecular Mass
281.3092
Exact Mass
281.11642674
Charge
0
InChI
InChI=1S/C16H15N3O2/c1-10-7-11(2)19(18-10)9-12-8-14(16(20)21)13-5-3-4-6-15(13)17-12/h3-8H,9H2,1-2H3,(H,20,21)
InChIKey
FDFSWSNDSXVJNV-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)Cc1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
n1(nc(cc1C)C)Cc1nc2c(c(C(=O)O)c1)cccc2
Calculated Properties
Provided by Enamine
CLogP
2.79
H Donor
1
Polar Surface Area
68.01
Rotatable Bonds
3
JChem
Log P
1.72
LogD (pH = 7.4)
-1.00
LogD (pH = 5.5)
0.42
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Polar Surface Area
68.01
Molar Refractivity
89
Polarizability
29.98
Acid pKa
3.78
Lipinski's Rule of Five
true
LOG S
-2.60
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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