Molecule

ID:123937

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₅O
Molecular Mass
267.28592
Exact Mass
267.11201006
Charge
0
InChI
InChI=1S/C14H13N5O/c15-12-8-11(6-7-13(12)20)14-16-18-19(17-14)9-10-4-2-1-3-5-10/h1-8,20H,9,15H2
InChIKey
VXOZYYDGWLKJCC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1N)c1nnn(n1)Cc1ccccc1
Isomeric Smiles
n1c(nnn1Cc1ccccc1)c1cc(c(cc1)O)N
Calculated Properties
JChem
Acid pKa
9.249782
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.8511271
LogD (pH = 7.4)
2.8476932
Log P
2.8538804
Molar Refractivity
99.9301
Polarizability
28.752483
Polar Surface Area
89.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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