Molecule

ID:115477

General Information
Structure
Molecular Formula
C₁₄H₁₅N₅O
Molecular Mass
269.3018
Exact Mass
269.12766013
Charge
0
InChI
InChI=1S/C14H15N5O/c15-6-7-19-13-12(8-17-19)14(20)18(10-16-13)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9,15H2
InChIKey
PQQFRJDWSZWTQJ-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1ncn(c2=O)Cc1ccccc1
Isomeric Smiles
c12c(ncn(c1=O)Cc1ccccc1)n(nc2)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.6068826
LogD (pH = 7.4)
-1.7785411
Log P
0.39305824
Molar Refractivity
88.5152
Polarizability
28.369226
Polar Surface Area
76.51
Rotatable Bonds
4
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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