Molecule

ID:3381

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)
InChIKey
FNSYWIPPPFVBAV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)nc([nH]2)N
Isomeric Smiles
Nc1[nH]c2ccc(O)cc2n1
Calculated Properties
JChem
Acid pKa
9.057643
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0281063
LogD (pH = 7.4)
1.0189466
Log P
1.0283333
Molar Refractivity
40.7128
Polarizability
16.063951
Polar Surface Area
72.03
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.32
LOG S
-1.09
Solubility (Water)
1.23e+01 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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