Molecule

ID:17650

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₄O₂
Molecular Mass
262.30762
Exact Mass
262.14297584
Charge
0
InChI
InChI=1S/C13H18N4O2/c1-4-5-6-17-9(3)12(8(2)16-17)10-7-11(13(18)19)15-14-10/h7H,4-6H2,1-3H3,(H,14,15)(H,18,19)
InChIKey
BSUAMELCXIVJLE-UHFFFAOYSA-N
Canonic Smiles
CCCCn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
Isomeric Smiles
c1(c2c(n(nc2C)CCCC)C)cc([nH]n1)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
2.32
H Donor
2
Polar Surface Area
83.80
Rotatable Bonds
5
JChem
Log P
1.55
LogD (pH = 7.4)
-1.41
LogD (pH = 5.5)
-0.04
Rotatable Bonds
5
H Donor
2
H Acceptors
4
Polar Surface Area
83.80
Molar Refractivity
84
Polarizability
28.96
Acid pKa
3.61
Lipinski's Rule of Five
true
LOG S
-2.46
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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