Molecule

ID:5233

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃O₂S
Molecular Mass
239.29412
Exact Mass
239.07284767
Charge
0
InChI
InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)
InChIKey
BJHPYHUDDCVBNG-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)NC1CCCC1)Nc1nccs1
Isomeric Smiles
O=C(Nc1nccs1)C(=O)NC1CCCC1
Calculated Properties
JChem
Acid pKa
9.9342375
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2850124
LogD (pH = 7.4)
1.2838256
Log P
1.2850285
Molar Refractivity
60.5297
Polarizability
22.786577
Polar Surface Area
71.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.35
LOG S
-2.92
Solubility (Water)
2.88e-01 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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