Molecule

ID:62395

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃O₂
Molecular Mass
207.22912
Exact Mass
207.10077667
Charge
0
InChI
InChI=1S/C10H13N3O2/c14-10(15)8-3-2-6-13(7-8)9-4-1-5-11-12-9/h1,4-5,8H,2-3,6-7H2,(H,14,15)
InChIKey
LEZXTOQKEPQHGQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1cccnn1
Isomeric Smiles
N1(CC(C(=O)O)CCC1)c1nnccc1
Calculated Properties
JChem
Acid pKa
3.5762885
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.95662975
LogD (pH = 7.4)
-2.527532
Log P
-0.019490048
Molar Refractivity
56.7344
Polarizability
20.565561
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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