Molecule

ID:62572

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₂
Molecular Mass
207.22912
Exact Mass
207.10077667
Charge
0
InChI
InChI=1S/C10H13N3O2/c14-9(15)8-4-1-2-7-13(8)10-11-5-3-6-12-10/h3,5-6,8H,1-2,4,7H2,(H,14,15)
InChIKey
SKENNNIZCVLEPM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1c1ncccn1
Isomeric Smiles
N1(c2ncccn2)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.8796434
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5331664
LogD (pH = 7.4)
-1.9697282
Log P
0.8613604
Molar Refractivity
55.0688
Polarizability
20.561003
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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