Molecule

ID:21372

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₅
Molecular Mass
300.69502
Exact Mass
300.05129921
Charge
0
InChI
InChI=1S/C12H13ClN2O5/c1-19-12(16)10-5-8(6-14-10)20-11-3-2-7(15(17)18)4-9(11)13/h2-4,8,10,14H,5-6H2,1H3/t8?,10-/m0/s1
InChIKey
WTQAJTXGFCGIAG-HTLJXXAVSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1ccc(cc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(OC2C[C@H](NC2)C(=O)OC)cc1)Cl)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7801265
LogD (pH = 7.4)
1.7324975
Log P
1.7792355
Molar Refractivity
70.5407
Polarizability
27.54301
Polar Surface Area
93.38
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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