Molecule
ID:55458
General Information
Molecular Formula
C₁₀H₁₂ClN₃O₂
Molecular Mass
241.67418
Exact Mass
241.06180432
Charge
0
InChI
InChI=1S/C10H11N3O2.ClH/c1-2-7(9(14)15)8-6-13-5-3-4-11-10(13)12-8;/h3-7H,2H2,1H3,(H,14,15);1H
InChIKey
WNZHUMCMFNYBFN-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cn2c(n1)nccc2)C(=O)O.Cl
Isomeric Smiles
c12n(cccn1)cc(n2)C(CC)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.026624
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.80763483
LogD (pH = 7.4)
-2.4038951
Log P
0.43226743
Molar Refractivity
54.9007
Polarizability
20.324516
Polar Surface Area
67.49
Rotatable Bonds
3
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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