Molecule

ID:60896

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₅O
Molecular Mass
271.31768
Exact Mass
271.14331019
Charge
0
InChI
InChI=1S/C14H17N5O/c1-8-5-4-6-11(10(8)3)17-13(15)19-14-16-9(2)7-12(20)18-14/h4-7H,1-3H3,(H4,15,16,17,18,19,20)
InChIKey
WDDYELYFKWECDK-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1cccc(c1C)C)Nc1[nH]c(C)cc(=O)n1
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)Nc1c(c(ccc1)C)C
Calculated Properties
JChem
Acid pKa
6.705023
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.30441806
LogD (pH = 7.4)
0.6285474
Log P
1.692625
Molar Refractivity
90.8976
Polarizability
28.875599
Polar Surface Area
89.37
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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