Molecule

ID:73249

General Information
Structure
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Molecular Formula
C₉H₁₃N₅O₄
Molecular Mass
255.23062
Exact Mass
255.09675392
Charge
0
InChI
InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChIKey
IRSCQMHQWWYFCW-UHFFFAOYSA-N
Canonic Smiles
OCC(OCn1cnc2c1nc(N)[nH]c2=O)CO
Isomeric Smiles
[nH]1c(nc2c(c1=O)ncn2COC(CO)CO)N
Calculated Properties
JChem
LogD (pH = 7.4)
-2.18
LogD (pH = 5.5)
-2.18
Log P
-2.18
Rotatable Bonds
5
H Donor
4
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
10.16
Polar Surface Area
134.99
Polarizability
24.15
Molar Refractivity
61.03
LOG S
-1.25
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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