Molecule

ID:30857

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₂
Molecular Mass
207.22912
Exact Mass
207.10077667
Charge
0
InChI
InChI=1S/C10H13N3O2/c1-7-6-8(9(14)15)12-10(11-7)13-4-2-3-5-13/h6H,2-5H2,1H3,(H,14,15)
InChIKey
KVXSNQUEKAVHCN-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(nc(c1)C(=O)O)N1CCCC1
Isomeric Smiles
c1(nc(C(=O)O)cc(n1)C)N1CCCC1
Calculated Properties
JChem
Acid pKa
4.7313275
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.11121379
LogD (pH = 7.4)
-1.5750968
Log P
1.4171662
Molar Refractivity
56.1136
Polarizability
20.470562
Polar Surface Area
66.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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