Molecule

ID:88977

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKey
CZCIKBSVHDNIDH-NSHDSACASA-N
Canonic Smiles
CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.86
LogD (pH = 5.5)
-0.86
Log P
-0.86
Rotatable Bonds
4
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.16
Polar Surface Area
65.12
Polarizability
22.74
Molar Refractivity
60.98
LOG S
-2.06
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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