Molecule

ID:124133

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O₅
Molecular Mass
281.22484
Exact Mass
281.07601848
Charge
0
InChI
InChI=1S/C10H10N4O2.HNO3/c11-10-12-9(13-14-10)8-5-15-6-3-1-2-4-7(6)16-8;2-1(3)4/h1-4,8H,5H2,(H3,11,12,13,14);(H,2,3,4)
InChIKey
ZCJLHBWHRQOJBJ-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c(n1)C1COc2c(O1)cccc2.[O-][N+](=O)O
Isomeric Smiles
n1c(C2Oc3c(OC2)cccc3)[nH]nc1N.[N+](=O)([O-])O
Calculated Properties
JChem
Acid pKa
12.019585
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9634616
LogD (pH = 7.4)
0.963488
Log P
0.9634986
Molar Refractivity
58.2082
Polarizability
21.338572
Polar Surface Area
86.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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