Molecule

ID:48487

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-9-4-3-7-14(8-9)11-10(12(15)16)5-2-6-13-11/h2,5-6,9H,3-4,7-8H2,1H3,(H,15,16)
InChIKey
NUYISFMPEWGRBC-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1ncccc1C(=O)O
Isomeric Smiles
c1(c(C(=O)O)cccn1)N1CC(CCC1)C
Calculated Properties
JChem
Acid pKa
2.4441998
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6636028
LogD (pH = 7.4)
-0.16855814
Log P
0.7031403
Molar Refractivity
62.513
Polarizability
23.228039
Polar Surface Area
53.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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