Molecule

ID:41814

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₅O₂
Molecular Mass
271.27462
Exact Mass
271.10692468
Charge
0
InChI
InChI=1S/C13H13N5O2/c14-13-15-7-9-8-17(6-5-12(9)16-13)10-1-3-11(4-2-10)18(19)20/h1-4,7H,5-6,8H2,(H2,14,15,16)
InChIKey
FSQHKWCABLZPDN-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)CCN(C2)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N1(Cc2c(nc(nc2)N)CC1)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.71238
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.7308252
LogD (pH = 7.4)
1.7416685
Log P
1.7418087
Molar Refractivity
76.4664
Polarizability
27.026571
Polar Surface Area
100.86
Rotatable Bonds
2
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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