Molecule

ID:50479

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₂
Molecular Mass
207.22912
Exact Mass
207.10077667
Charge
0
InChI
InChI=1S/C10H13N3O2/c14-10(15)8-6-11-7-9(12-8)13-4-2-1-3-5-13/h6-7H,1-5H2,(H,14,15)
InChIKey
QAGSQSWSDKCMGK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncc(n1)N1CCCCC1
Isomeric Smiles
n1c(C(=O)O)cncc1N1CCCCC1
Calculated Properties
JChem
Acid pKa
4.178368
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.21572208
LogD (pH = 7.4)
-1.9210721
Log P
1.1342018
Molar Refractivity
55.5125
Polarizability
20.541843
Polar Surface Area
66.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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