Molecule

ID:1182

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
InChIKey
PAZQYDJGLKSCSI-UHFFFAOYSA-N
Canonic Smiles
CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1
Isomeric Smiles
O=C1NC(=O)NC(=O)C1(C1=CCCCCC1)CC
Calculated Properties
JChem
Acid pKa
8.140079
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9121009
LogD (pH = 7.4)
1.8413862
Log P
1.9130832
Molar Refractivity
66.2527
Polarizability
25.507755
Polar Surface Area
75.27
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.41
LOG S
-2.89
Solubility (Water)
3.24e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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