Molecule

ID:673

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
InChIKey
DQMZLTXERSFNPB-UHFFFAOYSA-N
Canonic Smiles
CCC1(C(=O)NCNC1=O)c1ccccc1
Isomeric Smiles
O=C1NCNC(=O)C1(CC)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.12
LogD (pH = 5.5)
1.12
Log P
1.12
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
11.50
Polar Surface Area
58.20
Polarizability
22.48
Molar Refractivity
59.04
LOG S
-1.93
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
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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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