Molecule

ID:126866

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₅
Molecular Mass
277.3238
Exact Mass
277.13274551
Charge
0
InChI
InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)
InChIKey
FWBHETKCLVMNFS-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N
Isomeric Smiles
N=C(N)c1ccc(c2cc3ccc(cc3[nH]2)C(=N)N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-3.32
LogD (pH = 5.5)
-3.35
Log P
1.48
Rotatable Bonds
3
H Donor
5
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
11.65
Polar Surface Area
115.53
Polarizability
31.30
Molar Refractivity
105.50
LOG S
-5.28
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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