Molecule

ID:74621

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₅O₃
Molecular Mass
297.26884
Exact Mass
297.08618924
Charge
0
InChI
InChI=1S/C14H11N5O3/c1-7-11-12(8-3-2-4-9(5-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18)
InChIKey
JBJAWVQREDWYEK-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)Oc2c(C1c1cccc(c1)[N+](=O)[O-])c(C)n[nH]2
Isomeric Smiles
O1C(=C(C#N)C(c2c1[nH]nc2C)c1cccc(c1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
10.633833
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.4975214
LogD (pH = 7.4)
1.4979771
Log P
1.4982332
Molar Refractivity
87.9399
Polarizability
28.482128
Polar Surface Area
133.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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
Bioactivity
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