Molecule

ID:64968

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c17-13-11-7-16(8-12(11)14-9-15-13)6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,14,15,17)
InChIKey
LSTKDSGWHLTBKS-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1CN(C2)Cc1ccccc1
Isomeric Smiles
c12c(nc[nH]c1=O)CN(C2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
11.632469
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.61333543
LogD (pH = 7.4)
0.57506263
Log P
0.6639561
Molar Refractivity
66.4319
Polarizability
24.978388
Polar Surface Area
44.7
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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