Molecule

ID:676

General Information
Structure
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Molecular Formula
C₁₀H₁₂N₂
Molecular Mass
160.21568
Exact Mass
160.10004839
Charge
0
InChI
InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
InChIKey
JIVZKJJQOZQXQB-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CC1=NCCN1
Isomeric Smiles
N1C(=NCC1)Cc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.08
LogD (pH = 5.5)
-1.21
Log P
1.20
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
10.25
Polar Surface Area
24.39
Polarizability
17.98
Molar Refractivity
49.07
LOG S
-1.15
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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