Molecule

ID:4124

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO
Molecular Mass
165.2322
Exact Mass
165.11536411
Charge
0
InChI
InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
InChIKey
GQZXRLWUYONVCP-QMMMGPOBSA-N
Canonic Smiles
CN([C@H](c1cccc(c1)O)C)C
Isomeric Smiles
c1ccc(cc1[C@@H](N(C)C)C)O
Calculated Properties
JChem
Acid pKa
9.517927
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0048144
LogD (pH = 7.4)
0.6918067
Log P
1.6894848
Molar Refractivity
51.0004
Polarizability
19.83812
Polar Surface Area
23.47
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.77
LOG S
-0.64
Solubility (Water)
3.79e+01 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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