Molecule

ID:30856

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆ClN₃O₂
Molecular Mass
245.70594
Exact Mass
245.09310445
Charge
0
InChI
InChI=1S/C10H15N3O2.ClH/c1-4-13(5-2)10-11-7(3)6-8(12-10)9(14)15;/h6H,4-5H2,1-3H3,(H,14,15);1H
InChIKey
WCTDBULGAOSISJ-UHFFFAOYSA-N
Canonic Smiles
CCN(c1nc(C)cc(n1)C(=O)O)CC.Cl
Isomeric Smiles
c1(nc(C(=O)O)cc(n1)C)N(CC)CC.Cl
Calculated Properties
JChem
Acid pKa
4.735316
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.41857514
LogD (pH = 7.4)
-1.2671971
Log P
1.7249846
Molar Refractivity
58.0698
Polarizability
21.18341
Polar Surface Area
66.32
Rotatable Bonds
4
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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