Molecule

ID:92026

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O₄
Molecular Mass
267.24132
Exact Mass
267.09675392
Charge
0
InChI
InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8-/m0/s1
InChIKey
HBOMLICNUCNMMY-RNJXMRFFSA-N
Canonic Smiles
OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
O1[C@@H]([C@H](C[C@H]1n1cc(c(=O)[nH]c1=O)C)N=[N+]=[N-])CO
Calculated Properties
JChem
Acid pKa
4.665496
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.39642715
LogD (pH = 7.4)
-0.4136947
Log P
-0.29870915
Molar Refractivity
61.7045
Polarizability
23.694994
Polar Surface Area
108.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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