Molecule

ID:346

General Information
Structure
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Molecular Formula
C₉H₁₄N₂O₃
Molecular Mass
198.21906
Exact Mass
198.10044232
Charge
0
InChI
InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
InChIKey
FWJKNZONDWOGMI-UHFFFAOYSA-N
Canonic Smiles
CCC1(CC)C(=O)NC(=O)N(C1=O)C
Isomeric Smiles
O=C1N(C(=O)NC(=O)C1(CC)CC)C
Calculated Properties
JChem
Acid pKa
8.747141
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9405279
LogD (pH = 7.4)
0.9218924
Log P
0.94077086
Molar Refractivity
49.149
Polarizability
19.158152
Polar Surface Area
66.48
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.18
LOG S
-1.01
Solubility (Water)
1.95e+01 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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