Molecule

ID:301

General Information
Structure
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Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Mass
238.28292
Exact Mass
238.13174245
Charge
0
InChI
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1
InChIKey
KQPKPCNLIDLUMF-MRVPVSSYSA-N
Canonic Smiles
CCC[C@H](C1(CC=C)C(=O)NC(=O)NC1=O)C
Isomeric Smiles
O=C1NC(=O)NC(=O)C1([C@@H](CCC)C)CC=C
Calculated Properties
JChem
Acid pKa
8.478766
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0333812
LogD (pH = 7.4)
1.9994502
Log P
2.0338318
Molar Refractivity
62.648
Polarizability
24.39162
Polar Surface Area
75.27
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.2
LOG S
-2.29
Solubility (Water)
1.21e+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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