Molecule

ID:1383

General Information
Structure
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Molecular Formula
C₁₀H₁₂N₄O₅S
Molecular Mass
300.29108
Exact Mass
300.0528405
Charge
0
InChI
InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
InChIKey
LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Canonic Smiles
OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1
Isomeric Smiles
S1(=O)(=O)[C@]([C@@H](N2[C@H]1CC2=O)C(=O)O)(Cn1nncc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
-4.88
LogD (pH = 5.5)
-3.87
Log P
-1.40
Rotatable Bonds
3
H Donor
1
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
2.99
Polar Surface Area
122.46
Polarizability
26.21
Molar Refractivity
74.82
LOG S
-0.86
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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