Molecule

ID:39133

General Information
Structure
Molecular Formula
C₁₁H₂₁ClN₂O₄
Molecular Mass
280.74844
Exact Mass
280.11898484
Charge
0
InChI
InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H/t7-,8+;/m1./s1
InChIKey
KFYCQKLSGMAVQH-WLYNEOFISA-N
Canonic Smiles
COC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)N.Cl
Isomeric Smiles
[C@@H]1(CN([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C)N.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.8939984
LogD (pH = 7.4)
-1.8416864
Log P
0.07736629
Molar Refractivity
60.8039
Polarizability
24.525623
Polar Surface Area
81.86
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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