Molecule

ID:41352

General Information
Structure
Molecular Formula
C₁₀H₁₂ClN₃O₂
Molecular Mass
241.67418
Exact Mass
241.06180432
Charge
0
InChI
InChI=1S/C10H12ClN3O2/c11-8-1-2-9(13-12-8)14-5-3-7(4-6-14)10(15)16/h1-2,7H,3-6H2,(H,15,16)
InChIKey
DLQSEGIGDCETIS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(nn1)Cl
Isomeric Smiles
N1(c2nnc(cc2)Cl)CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.6311278
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.51905084
LogD (pH = 7.4)
-1.9670237
Log P
1.2109678
Molar Refractivity
62.7545
Polarizability
22.570656
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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