Molecule

ID:38163

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₃O
Molecular Mass
211.6482
Exact Mass
211.05123964
Charge
0
InChI
InChI=1S/C9H9N3O.ClH/c10-7-3-1-2-6(4-7)8-5-9(13)12-11-8;/h1-4H,5,10H2,(H,12,13);1H
InChIKey
TUKLPKUZQXYYPZ-UHFFFAOYSA-N
Canonic Smiles
O=C1NN=C(C1)c1cccc(c1)N.Cl
Isomeric Smiles
c1cc(cc(c1)N)C1=NNC(=O)C1.Cl
Calculated Properties
JChem
Polarizability
18.19379
Polar Surface Area
67.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
11.701712
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.06139053
LogD (pH = 7.4)
0.2352397
Log P
0.24075368
Molar Refractivity
49.7846
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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