Molecule

ID:38519

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₄
Molecular Mass
253.29426
Exact Mass
253.13140809
Charge
0
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKey
VAJQVCXAZPZIGP-SNVBAGLBSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C1=CCC=CC1)C(=O)O
Isomeric Smiles
C1C=CCC(=C1)[C@H](C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.0163355
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.48750925
LogD (pH = 7.4)
-1.1683116
Log P
1.981314
Molar Refractivity
68.2563
Polarizability
25.915878
Polar Surface Area
75.63
Rotatable Bonds
5
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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