Molecule

ID:131043

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₆
Molecular Mass
333.33586
Exact Mass
333.12123733
Charge
0
InChI
InChI=1S/C17H17NO5.H2O/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13;/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21);1H2/t15-;/m0./s1
InChIKey
BBPCQKGWAVVMSL-RSAXXLAASA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1.O
Isomeric Smiles
c1ccc(cc1)COC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O.O
Calculated Properties
JChem
Acid pKa
3.6424954
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.082272
LogD (pH = 7.4)
-0.3944529
Log P
2.9366605
Molar Refractivity
82.7772
Polarizability
32.17228
Polar Surface Area
95.86
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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