Molecule

ID:6029

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₄OS
Molecular Mass
306.77064
Exact Mass
306.03420967
Charge
0
InChI
InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
InChIKey
ATCRIOJPQXDFNY-ZETCQYMHSA-N
Canonic Smiles
Nc1nc(nc(c1)Cl)S[C@H](c1ncc2c(c1)cco2)C
Isomeric Smiles
c1(nc(cc(n1)Cl)N)S[C@H](c1ncc2c(c1)cco2)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9455616
LogD (pH = 7.4)
2.9512455
Log P
2.9513183
Molar Refractivity
81.7233
Polarizability
31.456966
Polar Surface Area
77.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.29
LOG S
-3.54
Solubility (Water)
8.89e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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