Molecule

ID:131968

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O₅S
Molecular Mass
315.30572
Exact Mass
315.06373954
Charge
0
InChI
InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)
InChIKey
KZELNMSPWPFAEB-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1c(S)nc2c1[nH]c(N)nc2=O
Isomeric Smiles
C(C1C(C(C(O1)n1c2c(c(=O)nc([nH]2)N)nc1S)O)O)O
Calculated Properties
JChem
Acid pKa
7.377908
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-1.4166627
LogD (pH = 7.4)
-1.7050726
Log P
-1.4111502
Molar Refractivity
71.6708
Polarizability
27.566757
Polar Surface Area
155.22
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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