Molecule

ID:992

General Information
Structure
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Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKey
XPFRXWCVYUEORT-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1ccccc1)NC(=O)N
Isomeric Smiles
O=C(NC(=O)N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
11.746752
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.45911402
LogD (pH = 7.4)
0.45909494
Log P
0.45911425
Molar Refractivity
47.4304
Polarizability
18.282602
Polar Surface Area
72.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.81
LOG S
-2.23
Solubility (Water)
1.06e+00 g/l
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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