Molecule

ID:5954

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₇
Molecular Mass
331.37448
Exact Mass
331.15454358
Charge
0
InChI
InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)
InChIKey
JHMXUERQMCJRHG-UHFFFAOYSA-N
Canonic Smiles
c1cnc([nH]1)Nc1ccc(cc1)Nc1ccc(cc1)Nc1ncc[nH]1
Isomeric Smiles
c1(ccc(cc1)Nc1ccc(cc1)Nc1[nH]ccn1)Nc1[nH]ccn1
Calculated Properties
JChem
Acid pKa
12.885404
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
1.3463265
LogD (pH = 7.4)
2.709292
Log P
3.4245832
Molar Refractivity
96.3728
Polarizability
36.1455
Polar Surface Area
93.45
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.08
LOG S
-4.39
Solubility (Water)
1.35e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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