Molecule

ID:74673

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃OS
Molecular Mass
219.6918
Exact Mass
219.02331064
Charge
0
InChI
InChI=1S/C7H7N3S.ClH.H2O/c8-4-5-1-2-6-7(3-5)10-11-9-6;;/h1-3H,4,8H2;1H;1H2
InChIKey
XSWHKFLUNQBPDO-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)nsn2.O.Cl
Isomeric Smiles
s1nc2ccc(cc2n1)CN.Cl.O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.712044
LogD (pH = 7.4)
-0.5730246
Log P
1.2426434
Molar Refractivity
45.0138
Polarizability
18.154531
Polar Surface Area
51.8
Rotatable Bonds
1
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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