Molecule

ID:117355

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₃S
Molecular Mass
255.29352
Exact Mass
255.06776229
Charge
0
InChI
InChI=1S/C10H13N3O3S/c11-8-1-3-9(4-2-8)17(15,16)13-6-5-12-10(14)7-13/h1-4H,5-7,11H2,(H,12,14)
InChIKey
DPPZOCXNKWKSCK-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)S(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(N1CC(=O)NCC1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
13.352031
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0793726
LogD (pH = 7.4)
-1.0791092
Log P
-1.0791054
Molar Refractivity
63.5442
Polarizability
24.669664
Polar Surface Area
92.5
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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