Molecule

ID:39769

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃O₄
Molecular Mass
265.2652
Exact Mass
265.10625598
Charge
0
InChI
InChI=1S/C12H15N3O4/c1-13-4-6-14(7-5-13)10-3-2-9(12(16)17)8-11(10)15(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKey
OELXEJIGVMEIJK-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1(c(N2CCN(CC2)C)ccc(c1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.1458383
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.0112581
LogD (pH = 7.4)
-1.3109745
Log P
-1.014063
Molar Refractivity
71.1176
Polarizability
25.744123
Polar Surface Area
89.6
Rotatable Bonds
3
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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