Molecule

ID:45243

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-5(2)3-6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChIKey
HFBHOAHFRNLZGN-LURJTMIESA-N
Canonic Smiles
O=CN[C@H](C(=O)O)CC(C)C
Isomeric Smiles
OC(=O)[C@@H](NC=O)CC(C)C
Calculated Properties
JChem
Acid pKa
4.1166368
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9523298
LogD (pH = 7.4)
-2.6428614
Log P
0.44554675
Molar Refractivity
39.1242
Polarizability
15.423447
Polar Surface Area
66.4
Rotatable Bonds
4
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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