Molecule

ID:124606

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O₂
Molecular Mass
241.67418
Exact Mass
241.06180432
Charge
0
InChI
InChI=1S/C10H12ClN3O2/c11-10-12-4-1-8(13-10)14-5-2-7(3-6-14)9(15)16/h1,4,7H,2-3,5-6H2,(H,15,16)
InChIKey
FHKSKATXLAGIAS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccnc(n1)Cl
Isomeric Smiles
n1c(N2CCC(C(=O)O)CC2)ccnc1Cl
Calculated Properties
JChem
Acid pKa
3.6277466
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.2552464
LogD (pH = 7.4)
-1.640276
Log P
1.4356025
Molar Refractivity
61.3449
Polarizability
22.61909
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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