Molecule

ID:39485

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₄
Molecular Mass
263.28908
Exact Mass
263.11575803
Charge
0
InChI
InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKey
QONNUMLEACJFME-NSHDSACASA-N
Canonic Smiles
OC(=O)[C@@H]1Cc2c(N1C(=O)OC(C)(C)C)cccc2
Isomeric Smiles
c1ccc2c(c1)C[C@H](N2C(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9539638
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9243728
LogD (pH = 7.4)
-0.70677626
Log P
2.4781013
Molar Refractivity
68.6056
Polarizability
26.764992
Polar Surface Area
66.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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