Molecule

ID:55251

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O₂
Molecular Mass
257.71664
Exact Mass
257.09310445
Charge
0
InChI
InChI=1S/C11H15N3O2.ClH/c12-9-5-7-13(8-6-9)10-3-1-2-4-11(10)14(15)16;/h1-4,9H,5-8,12H2;1H
InChIKey
WKXGCQCWMCCFNH-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)c1ccccc1[N+](=O)[O-].Cl
Isomeric Smiles
[N+](=O)(c1c(N2CCC(CC2)N)cccc1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7870247
LogD (pH = 7.4)
-1.2528332
Log P
1.2324517
Molar Refractivity
63.1931
Polarizability
23.340128
Polar Surface Area
75.08
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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