Molecule

ID:1402

General Information
Structure
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Molecular Formula
C₁₁H₁₃N
Molecular Mass
159.22762
Exact Mass
159.10479942
Charge
0
InChI
InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChIKey
DPWPWRLQFGFJFI-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccccc1)CC#C
Isomeric Smiles
N(Cc1ccccc1)(CC#C)C
Calculated Properties
Provided by Enamine
CLogP
2.58
H Donor
0
Polar Surface Area
3.24
Rotatable Bonds
3
JChem
Polar Surface Area
3.24
H Donor
0
H Acceptors
1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Log P
2.14
LogD (pH = 5.5)
-0.36
LogD (pH = 7.4)
1.41
Molar Refractivity
52.18
Polarizability
19.94
LOG S
-2.14
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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