Molecule

ID:33455

General Information
Structure
Molecular Formula
C₁₄H₁₅N₅O₂
Molecular Mass
285.3012
Exact Mass
285.12257475
Charge
0
InChI
InChI=1S/C14H15N5O2/c15-7-12-18-14(21-19-12)13(20)16-6-5-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,17H,5-7,15H2,(H,16,20)
InChIKey
PYPCFOKMIHMBQS-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
c1(nc(no1)CN)C(=O)NCCc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
11.759886
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.7106
LogD (pH = 7.4)
0.7347791
Log P
0.9231306
Molar Refractivity
78.5646
Polarizability
30.129915
Polar Surface Area
109.83
Rotatable Bonds
5
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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