Molecule

ID:16699

General Information
Structure
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c17-13(18)11-6-3-7-16(11)12-9-4-1-2-5-10(9)14-8-15-12/h1-2,4-5,8,11H,3,6-7H2,(H,17,18)
InChIKey
GFUFVXIKRWWWKO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1c1ncnc2c1cccc2
Isomeric Smiles
c1(c2c(ncn1)cccc2)N1C(CCC1)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
1.58
H Donor
1
Polar Surface Area
66.32
Rotatable Bonds
2
JChem
Log P
0.84
LogD (pH = 7.4)
-0.99
LogD (pH = 5.5)
0.47
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Polar Surface Area
66.32
Molar Refractivity
66
Polarizability
24.74
Acid pKa
3.58
Lipinski's Rule of Five
true
LOG S
-3.40
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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