Molecule

ID:21274

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₂O₇
Molecular Mass
386.78426
Exact Mass
386.08807864
Charge
0
InChI
InChI=1S/C16H19ClN2O7/c1-16(2,3)26-15(22)18-8-10(7-12(18)14(20)21)25-13-5-4-9(19(23)24)6-11(13)17/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)/t10-,12-/m0/s1
InChIKey
PZDLUFKERYIQLD-JQWIXIFHSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1Cl)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc([N+](=O)[O-])cc1)Cl
Calculated Properties
JChem
Acid pKa
3.2311842
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.668586
LogD (pH = 7.4)
-0.5232584
Log P
2.9165344
Molar Refractivity
90.7667
Polarizability
35.12999
Polar Surface Area
121.89
Rotatable Bonds
6
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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