Molecule

ID:3382

General Information
Structure
Molecular Formula
C₇H₁₀N₅+
Molecular Mass
164.1878
Exact Mass
164.09362035
Charge
1
InChI
InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1
InChIKey
YXTNRNJPEDJTNF-UHFFFAOYSA-O
Canonic Smiles
Cn1cnc2c1[n+](C)cnc2N
Isomeric Smiles
Cn1cnc2c1[n+](C)cnc2N
Calculated Properties
JChem
Acid pKa
18.48553
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-4.8320956
LogD (pH = 7.4)
-4.8320847
Log P
-4.8320847
Molar Refractivity
46.0915
Polarizability
17.135374
Polar Surface Area
60.61
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.09
LOG S
-2.17
Solubility (Water)
1.35e+00 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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