Molecule

ID:2626

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₆O₆S
Molecular Mass
346.31976
Exact Mass
346.0695532
Charge
0
InChI
InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7+,10+/m0/s1
InChIKey
GNZLUJQJDPRUTD-FCIPNVEPSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)COS(=O)(=O)N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)N)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.299797
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-2.7566822
LogD (pH = 7.4)
-2.6131094
Log P
-2.6108541
Molar Refractivity
74.7228
Polarizability
30.121145
Polar Surface Area
188.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.26
LOG S
-1.77
Solubility (Water)
5.93e+00 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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