Molecule

ID:3771

General Information
Structure
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKey
HJEPOXZLPHUVFE-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@H](CC1=CCCCc2c1c(=O)[nH]o2)N
Isomeric Smiles
N[C@@H](CC1=CCCCc2c1c(=O)[nH]o2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0544991
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.6126559
LogD (pH = 7.4)
-2.9816785
Log P
-2.606794
Molar Refractivity
60.5926
Polarizability
23.076048
Polar Surface Area
101.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.77
LOG S
-1.74
Solubility (Water)
4.36e+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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