Molecule

ID:21617

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₃
Molecular Mass
298.33642
Exact Mass
298.13174245
Charge
0
InChI
InChI=1S/C17H18N2O3/c20-16(21)10-15-17(22)18-8-9-19(15)11-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,15H,8-11H2,(H,18,22)(H,20,21)
InChIKey
STFMMAZDBQEUDU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
3.6367884
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0365834
LogD (pH = 7.4)
-1.2988225
Log P
-1.0439231
Molar Refractivity
82.4147
Polarizability
33.23304
Polar Surface Area
69.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
4
H Donor
2
Log P
0.93
LOG S
-2.17
Polar Surface Area
69.64
Rotatable Bonds
4
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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