Molecule

ID:129365

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀ClNO₄
Molecular Mass
313.7766
Exact Mass
313.10808581
Charge
0
InChI
InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9?,10-,11-,14-,15?/m0/s1
InChIKey
NGWSFRIPKNWYAO-MYFZDBMYSA-N
Canonic Smiles
ClCC[C@H]1C(=O)NC2([C@@]1(C)OC2=O)[C@H](C1CCCC=C1)O
Isomeric Smiles
C[C@@]12OC(=O)C1(NC(=O)[C@@H]2CCCl)[C@@H](O)C1C=CCCC1
Calculated Properties
JChem
Acid pKa
9.567817
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2398018
LogD (pH = 7.4)
1.2372301
Log P
1.2398348
Molar Refractivity
77.3853
Polarizability
30.450653
Polar Surface Area
75.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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