Molecule

ID:3483

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N
Molecular Mass
121.17964
Exact Mass
121.08914936
Charge
0
InChI
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/t8-/m1/s1
InChIKey
RFDXLWZZNPOBLL-MRVPVSSYSA-N
Canonic Smiles
N[C@H]1C(=CC=CC1=C)C
Isomeric Smiles
CC1=CC=CC(=C)[C@H]1N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-2.024645
LogD (pH = 7.4)
-0.95959836
Log P
0.94451785
Molar Refractivity
41.4663
Polarizability
15.602547
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.37
LOG S
-1.05
Solubility (Water)
1.07e+01 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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