Molecule

ID:33872

General Information
Structure
Molecular Formula
C₇H₅N₅OS
Molecular Mass
207.2125
Exact Mass
207.02148081
Charge
0
InChI
InChI=1S/C7H5N5OS/c8-6-11-12-5(4-2-1-3-13-4)9-10-7(12)14-6/h1-3H,(H2,8,11)
InChIKey
LUHCRXCYQYJIQQ-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(s1)nnc2c1ccco1
Isomeric Smiles
n12c(sc(n2)N)nnc1c1occc1
Calculated Properties
JChem
Acid pKa
14.549101
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.63879985
LogD (pH = 7.4)
0.63879997
Log P
0.6388
Molar Refractivity
83.4915
Polarizability
18.641047
Polar Surface Area
82.24
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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