Molecule

ID:4494

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
InChIKey
VSDUZFOSJDMAFZ-VIFPVBQESA-N
Canonic Smiles
COC(=O)[C@H](Cc1ccccc1)N
Isomeric Smiles
N[C@H](C(=O)OC)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.24576107
LogD (pH = 7.4)
1.087451
Log P
1.2235091
Molar Refractivity
49.8854
Polarizability
19.982523
Polar Surface Area
52.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.8
LOG S
-1.76
Solubility (Water)
3.11e+00 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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