Molecule

ID:41364

General Information
Structure
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-8-4-6(5)9/h2-4,9H,1H3
InChIKey
OJRUFSZEJPZKQV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccncc1O
Isomeric Smiles
c1(C(=O)OC)c(O)cncc1
Calculated Properties
JChem
Acid pKa
8.936418
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.097462
LogD (pH = 7.4)
1.0925181
Log P
1.1054851
Molar Refractivity
37.9073
Polarizability
14.52131
Polar Surface Area
59.42
Rotatable Bonds
2
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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