Molecule

ID:16852

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃OS
Molecular Mass
255.7239
Exact Mass
255.02331064
Charge
0
InChI
InChI=1S/C10H10ClN3OS/c1-6(9-13-14-10(12)16-9)15-8-4-2-7(11)3-5-8/h2-6H,1H3,(H2,12,14)
InChIKey
HTYDEDHDFUUPIN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OC(c1nnc(s1)N)C
Isomeric Smiles
c1(C(Oc2ccc(cc2)Cl)C)nnc(s1)N
Calculated Properties
JChem
Acid pKa
14.083447
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4163916
LogD (pH = 7.4)
2.416393
Log P
2.4163933
Molar Refractivity
65.2644
Polarizability
24.267874
Polar Surface Area
61.03
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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