Molecule

ID:136802

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₅
Molecular Mass
255.26708
Exact Mass
255.11067265
Charge
0
InChI
InChI=1S/C12H15NO4.H2O/c14-11-2-1-9(12(15)16)7-10(11)8-13-3-5-17-6-4-13;/h1-2,7,14H,3-6,8H2,(H,15,16);1H2
InChIKey
PVQPDPKXACNPBM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)CN1CCOCC1)O.O
Isomeric Smiles
c1cc(c(cc1C(=O)O)CN1CCOCC1)O.O
Calculated Properties
JChem
Acid pKa
3.832469
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4347706
LogD (pH = 7.4)
-1.8199985
Log P
-1.4459714
Molar Refractivity
62.9123
Polarizability
23.988375
Polar Surface Area
70.0
Rotatable Bonds
3
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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