Molecule

ID:40017

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₅O
Molecular Mass
267.28592
Exact Mass
267.11201006
Charge
0
InChI
InChI=1S/C14H13N5O/c1-20-12-6-3-10(4-7-12)2-5-11-8-9-16-14-17-13(15)18-19(11)14/h2-9H,1H3,(H2,15,18)/b5-2+
InChIKey
NOYKFXYXXVODHI-GORDUTHDSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/c1ccnc2n1nc(n2)N
Isomeric Smiles
c12nc(nn1c(/C=C/c1ccc(cc1)OC)ccn2)N
Calculated Properties
JChem
Acid pKa
14.8360615
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1645577
LogD (pH = 7.4)
2.1645832
Log P
2.1645834
Molar Refractivity
90.0468
Polarizability
28.349968
Polar Surface Area
78.33
Rotatable Bonds
3
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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