Molecule

ID:77072

General Information
Structure
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-7-2-3-10(15)8(6-7)9-4-5-13-11(12)14-9/h2-6,15H,1H3,(H2,12,13,14)
InChIKey
PLBFXGOPDFUSMM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)c1ccnc(n1)N)O
Isomeric Smiles
n1c(nccc1c1cc(ccc1O)C)N
Calculated Properties
JChem
Acid pKa
9.499271
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1354604
LogD (pH = 7.4)
2.1390176
Log P
2.1425273
Molar Refractivity
59.155
Polarizability
23.008314
Polar Surface Area
72.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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