Molecule

ID:86392

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₄O₃
Molecular Mass
320.73102
Exact Mass
320.06761798
Charge
0
InChI
InChI=1S/C14H13ClN4O3/c1-18(13-6-5-12(9-16-13)19(21)22)17-14(20)11-4-2-3-10(7-11)8-15/h2-7,9H,8H2,1H3,(H,17,20)
InChIKey
XEDFFHDNCOKQQJ-UHFFFAOYSA-N
Canonic Smiles
ClCc1cccc(c1)C(=O)NN(c1ccc(cn1)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1cnc(cc1)N(NC(=O)c1cc(ccc1)CCl)C)[O-]
Calculated Properties
JChem
Acid pKa
11.116437
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.8770106
LogD (pH = 7.4)
2.8769426
Log P
2.8770168
Molar Refractivity
93.9705
Polarizability
30.456823
Polar Surface Area
91.05
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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