Molecule

ID:5896

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1
InChIKey
YDWIUFASTTZKNI-UONOGXRCSA-N
Canonic Smiles
OC(=O)[C@H](C[C@H](C(=O)O)N)Cc1ccc2c(c1)cccc2
Isomeric Smiles
c1cc2ccccc2cc1C[C@H](C(=O)O)C[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1883206
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.0483131
LogD (pH = 7.4)
-2.8264818
Log P
-0.14405648
Molar Refractivity
77.0084
Polarizability
31.42035
Polar Surface Area
100.62
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.55
LOG S
-3.5
Solubility (Water)
9.01e-02 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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