Molecule
ID:73587
General Information
Molecular Formula
C₁₀H₁₃N₃O₂
Molecular Mass
207.22912
Exact Mass
207.10077667
Charge
0
InChI
InChI=1S/C10H13N3O2/c14-10(15)8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2,(H,14,15)
InChIKey
UMYHUVUKIGFYAI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)N1CCNCC1
Isomeric Smiles
n1cc(ccc1N1CCNCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8728117
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9434645
LogD (pH = 7.4)
-1.9063631
Log P
-1.898228
Molar Refractivity
56.6548
Polarizability
21.086687
Polar Surface Area
65.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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