Molecule

ID:21996

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClN₃O₂
Molecular Mass
271.74322
Exact Mass
271.10875451
Charge
0
InChI
InChI=1S/C12H17N3O2.ClH/c1-10-9-11(3-4-12(10)15(16)17)14-7-2-5-13-6-8-14;/h3-4,9,13H,2,5-8H2,1H3;1H
InChIKey
QDDCVBUUWCHAIW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C)N1CCNCCC1.Cl
Isomeric Smiles
Cl.c1(c(ccc(c1)N1CCNCCC1)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1312214
LogD (pH = 7.4)
-0.13949259
Log P
2.0587265
Molar Refractivity
68.4733
Polarizability
25.100721
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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