Molecule

ID:2410

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKey
JZRBSTONIYRNRI-VIFPVBQESA-N
Canonic Smiles
OC(=O)[C@H](Cc1cccc(c1)C)N
Isomeric Smiles
Cc1cccc(C[C@H](N)C(=O)O)c1
Calculated Properties
JChem
Acid pKa
2.5799816
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.67102534
LogD (pH = 7.4)
-0.6741862
Log P
-0.6708284
Molar Refractivity
50.1575
Polarizability
19.650732
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.27
LOG S
-1.95
Solubility (Water)
1.99e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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