Molecule
ID:83099
General Information
Molecular Formula
C₁₄H₁₈ClN₃O₄
Molecular Mass
327.76342
Exact Mass
327.09858375
Charge
0
InChI
InChI=1S/C14H18ClN3O4/c1-8(2)17(9(3)4)14(20)16-13(19)10-5-6-11(15)12(7-10)18(21)22/h5-9H,1-4H3,(H,16,19,20)
InChIKey
GPZBUYAQLMXWGF-UHFFFAOYSA-N
Canonic Smiles
CC(N(C(=O)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C(C)C)C
Isomeric Smiles
N(C(=O)N(C(C)C)C(C)C)C(=O)c1cc(c(cc1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.359524
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0170877
LogD (pH = 7.4)
3.0166225
Log P
3.0170958
Molar Refractivity
83.6367
Polarizability
31.158758
Polar Surface Area
95.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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