Molecule

ID:114806

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₄O₂
Molecular Mass
256.68882
Exact Mass
256.07270336
Charge
0
InChI
InChI=1S/C10H13ClN4O2/c11-8-7(12)9(14-5-13-8)15-3-1-6(2-4-15)10(16)17/h5-6H,1-4,12H2,(H,16,17)
InChIKey
SZCQFEBGDRVOAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ncnc(c1N)Cl
Isomeric Smiles
c1(c(c(ncn1)Cl)N)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.805371
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.0321321
LogD (pH = 7.4)
-2.5054982
Log P
0.43185723
Molar Refractivity
66.4128
Polarizability
23.734495
Polar Surface Area
92.34
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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