Molecule

ID:1299

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N
Molecular Mass
175.27008
Exact Mass
175.13609955
Charge
0
InChI
InChI=1S/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2
InChIKey
RGZGRPPQZUQUCR-UHFFFAOYSA-N
Canonic Smiles
NC1(CCCCC1)c1ccccc1
Isomeric Smiles
NC1(CCCCC1)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.19801153
LogD (pH = 7.4)
0.3227234
Log P
2.8220534
Molar Refractivity
55.4352
Polarizability
22.237206
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.87
LOG S
-3.49
Solubility (Water)
5.73e-02 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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