Molecule

ID:60899

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₅O
Molecular Mass
271.31768
Exact Mass
271.14331019
Charge
0
InChI
InChI=1S/C14H17N5O/c1-9-3-5-11(6-4-9)8-16-13(15)19-14-17-10(2)7-12(20)18-14/h3-7H,8H2,1-2H3,(H4,15,16,17,18,19,20)
InChIKey
XTLMMJBTIMJMSA-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1[nH]c(C)cc(=O)n1)NCc1ccc(cc1)C
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)NCc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
6.6836543
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.0442421
LogD (pH = 7.4)
-0.9511974
Log P
0.99900854
Molar Refractivity
88.9106
Polarizability
28.949226
Polar Surface Area
89.37
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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