Molecule

ID:69805

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1
InChIKey
ULSIYEODSMZIPX-MRVPVSSYSA-N
Canonic Smiles
NC[C@H](c1ccccc1)O
Isomeric Smiles
[C@@H](CN)(c1ccccc1)O
Calculated Properties
JChem
Acid pKa
14.128325
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.4663498
LogD (pH = 7.4)
-1.2471365
Log P
0.4686793
Molar Refractivity
40.4939
Polarizability
16.16097
Polar Surface Area
46.25
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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