Molecule

ID:28545

General Information
Structure
Molecular Formula
C₁₄H₁₃N₃O₅
Molecular Mass
303.27012
Exact Mass
303.08552053
Charge
0
InChI
InChI=1S/C14H13N3O5/c1-22-12-4-2-10(3-5-14(18)19)8-11(12)9-16-7-6-13(15-16)17(20)21/h2-8H,9H2,1H3,(H,18,19)/b5-3+
InChIKey
OTXDSZMWPYUTLD-HWKANZROSA-N
Canonic Smiles
COc1ccc(cc1Cn1ccc(n1)[N+](=O)[O-])/C=C/C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])nn(cc1)Cc1c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.566601
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.73762786
LogD (pH = 7.4)
-0.68921536
Log P
2.66519
Molar Refractivity
90.6773
Polarizability
28.864145
Polar Surface Area
110.17
Rotatable Bonds
6
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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