Molecule

ID:37055

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅Cl₂N₃O₂
Molecular Mass
364.2259
Exact Mass
363.0541321
Charge
0
InChI
InChI=1S/C17H14ClN3O2.ClH/c18-13-6-5-10(9-15(13)21(22)23)16-17-12(7-8-19-16)11-3-1-2-4-14(11)20-17;/h1-6,9,16,19-20H,7-8H2;1H
InChIKey
DVYFFPFMNKCWMW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)C1NCCc2c1[nH]c1c2cccc1.Cl
Isomeric Smiles
[nH]1c2c(cccc2)c2c1C(NCC2)c1ccc(c(c1)[N+](=O)[O-])Cl.Cl
Calculated Properties
JChem
Acid pKa
16.279594
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6298379
LogD (pH = 7.4)
3.34636
Log P
3.9185152
Molar Refractivity
89.9919
Polarizability
35.10936
Polar Surface Area
73.64
Rotatable Bonds
2
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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