Molecule

ID:124706

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c16-10-15-7-5-14(6-8-15)9-11-1-3-12(4-2-11)13(17)18/h1-4,16H,5-10H2,(H,17,18)
InChIKey
SMTZQIVLLAZMAF-UHFFFAOYSA-N
Canonic Smiles
OCN1CCN(CC1)Cc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(CN2CCN(CO)CC2)cc1)O
Calculated Properties
JChem
Acid pKa
3.6889322
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8565081
LogD (pH = 7.4)
-1.9743434
Log P
-1.8568029
Molar Refractivity
69.0088
Polarizability
26.648575
Polar Surface Area
64.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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