Molecule

ID:21885

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-8-2-3-9(18-8)7-14-5-4-13-12(17)10(14)6-11(15)16/h2-3,10H,4-7H2,1H3,(H,13,17)(H,15,16)
InChIKey
WZNUTYXPWKUFMM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)O
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1oc(cc1)C
Calculated Properties
JChem
Acid pKa
4.085646
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8877562
LogD (pH = 7.4)
-2.965328
Log P
-1.8655216
Molar Refractivity
63.5051
Polarizability
24.460688
Polar Surface Area
82.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
5
H Donor
2
Log P
-0.68
LOG S
-1.77
Polar Surface Area
82.78
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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