Molecule
ID:21539
General Information
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c16-12(17)8-11-13(18)14-6-7-15(11)9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,18)(H,16,17)
InChIKey
LLZQBDMIRUNSAB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1N(CCNC1=O)Cc1ccccc1
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.5269117
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9137076
LogD (pH = 7.4)
-2.3870325
Log P
-1.9130572
Molar Refractivity
65.9645
Polarizability
25.753208
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
-0.3
LOG S
-2.06
Polar Surface Area
69.64
Rotatable Bonds
4
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
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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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