Molecule

ID:5240

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
InChIKey
RQEPVMAYUINZRE-GFCCVEGCSA-N
Canonic Smiles
O=C1N2CCC[C@H]2Oc2c1cc1OCCOc1c2
Isomeric Smiles
O1[C@H]2N(CCC2)C(=O)c2c1cc1c(c2)OCCO1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9581486
LogD (pH = 7.4)
0.95814866
Log P
0.95814866
Molar Refractivity
62.7704
Polarizability
24.123209
Polar Surface Area
48.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.21
LOG S
-1.41
Solubility (Water)
9.70e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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