Molecule

ID:55749

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₄O₂
Molecular Mass
254.67294
Exact Mass
254.05705329
Charge
0
InChI
InChI=1S/C10H10N4O2.ClH/c1-16-9(15)7-5-3-2-4-6(7)8-12-10(11)14-13-8;/h2-5H,1H3,(H3,11,12,13,14);1H
InChIKey
ZDGDFNZGSWZZSB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1c1n[nH]c(n1)N.Cl
Isomeric Smiles
n1c(n[nH]c1N)c1c(C(=O)OC)cccc1.Cl
Calculated Properties
JChem
Acid pKa
11.2361145
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9469763
LogD (pH = 7.4)
1.9553137
Log P
1.9554833
Molar Refractivity
70.5296
Polarizability
22.10746
Polar Surface Area
93.89
Rotatable Bonds
3
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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