Molecule

ID:117536

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃O
Molecular Mass
199.6375
Exact Mass
199.05123964
Charge
0
InChI
InChI=1S/C8H10ClN3O/c1-13-7-3-2-5(4-6(7)9)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
InChIKey
JGOPTUOKOZUFBJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cl)NC(=N)N
Isomeric Smiles
C(=N)(Nc1cc(c(cc1)OC)Cl)N
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.0186138
LogD (pH = 7.4)
-0.8198639
Log P
1.3936123
Molar Refractivity
63.4598
Polarizability
19.608767
Polar Surface Area
71.13
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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