Molecule

ID:73619

General Information
Structure
Molecular Formula
C₁₀H₁₂ClN₃O₂
Molecular Mass
241.67418
Exact Mass
241.06180432
Charge
0
InChI
InChI=1S/C10H12ClN3O2/c11-8-5-7(10(15)16)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2,(H,15,16)
InChIKey
YWIMUHQNVJTAKH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1N1CCNCC1)C(=O)O
Isomeric Smiles
n1cc(cc(c1N1CCNCC1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.752077
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2929238
LogD (pH = 7.4)
-1.3035628
Log P
-1.2890446
Molar Refractivity
61.4596
Polarizability
23.036001
Polar Surface Area
65.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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