Molecule

ID:80779

General Information
Structure
Molecular Formula
C₁₄H₁₇BrN₂O₅
Molecular Mass
373.19918
Exact Mass
372.03208365
Charge
0
InChI
InChI=1S/C14H17BrN2O5/c1-7-10(9(18)6-15)8(2)13(17(21)22)11(14(3,4)5)12(7)16(19)20/h6H2,1-5H3
InChIKey
XAYNSGVLKKSRCP-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1C)C(=O)CBr)C)[N+](=O)[O-])C(C)(C)C)[O-]
Calculated Properties
JChem
Acid pKa
15.239017
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.7056
LogD (pH = 7.4)
4.7056
Log P
4.7056
Molar Refractivity
87.5952
Polarizability
31.566423
Polar Surface Area
108.71
Rotatable Bonds
5
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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