Molecule

ID:1963

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N
Molecular Mass
185.2649
Exact Mass
185.12044949
Charge
0
InChI
InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1
InChIKey
CSVGVHNFFZWQJU-CYBMUJFWSA-N
Canonic Smiles
C#CCN([C@@H]1CCc2c1cccc2)C
Isomeric Smiles
C#CCN(C)[C@@H]1CCc2c1cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.2281827
LogD (pH = 7.4)
1.5138748
Log P
2.68695
Molar Refractivity
59.7617
Polarizability
22.892353
Polar Surface Area
3.24
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.59
LOG S
-3.71
Solubility (Water)
3.65e-02 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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