Molecule

ID:88925

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅ClN₂O
Molecular Mass
178.6598
Exact Mass
178.08729079
Charge
0
InChI
InChI=1S/C7H14N2O.ClH/c1-6(10)9-7-3-2-4-8-5-7;/h7-8H,2-5H2,1H3,(H,9,10);1H/t7-;/m0./s1
InChIKey
ZUALKEGNBNFYRR-FJXQXJEOSA-N
Canonic Smiles
CC(=O)N[C@H]1CCCNC1.Cl
Isomeric Smiles
N1CCC[C@@H](C1)NC(=O)C.Cl
Calculated Properties
JChem
Acid pKa
16.106329
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.8812046
LogD (pH = 7.4)
-2.801413
Log P
-0.70545113
Molar Refractivity
39.2982
Polarizability
15.631624
Polar Surface Area
41.13
Rotatable Bonds
1
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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