Molecule

ID:40128

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂
Molecular Mass
204.65556
Exact Mass
204.04542598
Charge
0
InChI
InChI=1S/C11H9ClN2/c12-10-4-1-9(2-5-10)3-6-11-7-8-13-14-11/h1-8H,(H,13,14)/b6-3+
InChIKey
SHJXJPOMWYIJSA-ZZXKWVIFSA-N
Canonic Smiles
Clc1ccc(cc1)/C=C/c1cc[nH]n1
Isomeric Smiles
n1[nH]ccc1/C=C/c1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
14.861493
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4547248
LogD (pH = 7.4)
3.4549735
Log P
3.4549766
Molar Refractivity
59.5579
Polarizability
22.176151
Polar Surface Area
28.68
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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