Molecule

ID:22001

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O₂
Molecular Mass
257.71664
Exact Mass
257.09310445
Charge
0
InChI
InChI=1S/C11H15N3O2.ClH/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)14(15)16;/h2-5,9,12H,6-8H2,1H3;1H
InChIKey
FCABYDMTKDIPDM-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cc1)[N+](=O)[O-].Cl
Isomeric Smiles
c1c(ccc(c1)N1CC(NCC1)C)[N+](=O)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1181272
LogD (pH = 7.4)
0.37964806
Log P
1.9019206
Molar Refractivity
62.9855
Polarizability
23.337118
Polar Surface Area
61.09
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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