Molecule

ID:124373

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O
Molecular Mass
191.18996
Exact Mass
191.08070993
Charge
0
InChI
InChI=1S/C8H9N5O/c1-14-7-3-2-5(9)4-6(7)8-10-12-13-11-8/h2-4H,9H2,1H3,(H,10,11,12,13)
InChIKey
ASHNOHYZDBGNMO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1nnn[nH]1)N
Isomeric Smiles
c1(c2c(ccc(c2)N)OC)nnn[nH]1
Calculated Properties
JChem
Acid pKa
4.170405
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.94767356
LogD (pH = 7.4)
-1.3360505
Log P
-0.26551035
Molar Refractivity
64.5838
Polarizability
19.344404
Polar Surface Area
89.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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