Molecule

ID:115529

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₅O
Molecular Mass
245.2804
Exact Mass
245.12766013
Charge
0
InChI
InChI=1S/C12H15N5O/c1-7-6-10(13)17(16-7)12-14-9-5-3-2-4-8(9)11(18)15-12/h6H,2-5,13H2,1H3,(H,14,15,18)
InChIKey
BPJDVEDTRPXBRT-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)c1nc2CCCCc2c(=O)[nH]1
Isomeric Smiles
n1(c2[nH]c(=O)c3c(n2)CCCC3)c(cc(n1)C)N
Calculated Properties
JChem
Acid pKa
10.778398
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3284565
LogD (pH = 7.4)
0.33490878
Log P
0.33515468
Molar Refractivity
79.2353
Polarizability
25.028439
Polar Surface Area
85.3
Rotatable Bonds
1
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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