Molecule

ID:30550

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O
Molecular Mass
239.70136
Exact Mass
239.08253976
Charge
0
InChI
InChI=1S/C11H13N3O.ClH/c1-2-15-9-5-3-4-8(6-9)10-7-11(12)14-13-10;/h3-7H,2H2,1H3,(H3,12,13,14);1H
InChIKey
YHTJVAXMUPDHPI-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)c1n[nH]c(c1)N.Cl
Isomeric Smiles
c1c(n[nH]c1N)c1cc(OCC)ccc1.Cl
Calculated Properties
JChem
Acid pKa
14.249492
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7656869
LogD (pH = 7.4)
1.7699525
Log P
1.7700073
Molar Refractivity
59.6751
Polarizability
23.590696
Polar Surface Area
63.93
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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