Molecule

ID:90705

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₄
Molecular Mass
263.28908
Exact Mass
263.11575803
Charge
0
InChI
InChI=1S/C14H17NO4/c1-10-7-12(13(16)17)15(8-10)14(18)19-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,17)/t10-,12-/m1/s1
InChIKey
DUKUKJFQHYTCIA-ZYHUDNBSSA-N
Canonic Smiles
C[C@@H]1C[C@@H](N(C1)C(=O)OCc1ccccc1)C(=O)O
Isomeric Smiles
N1(C(=O)OCc2ccccc2)[C@H](C[C@H](C1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8382418
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.55626833
LogD (pH = 7.4)
-1.022864
Log P
2.2215378
Molar Refractivity
68.338
Polarizability
26.778088
Polar Surface Area
66.84
Rotatable Bonds
4
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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