Molecule

ID:55056

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃ClN₂O
Molecular Mass
176.64392
Exact Mass
176.07164073
Charge
0
InChI
InChI=1S/C7H12N2O.ClH/c1-7-8-3-5-9(7)4-2-6-10;/h3,5,10H,2,4,6H2,1H3;1H
InChIKey
LFGVTEVDXXPPTM-UHFFFAOYSA-N
Canonic Smiles
Cc1nccn1CCCO.Cl
Isomeric Smiles
c1n(c(nc1)C)CCCO.Cl
Calculated Properties
JChem
Acid pKa
15.923095
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4414722
LogD (pH = 7.4)
-0.6734977
Log P
-0.42862567
Molar Refractivity
39.5079
Polarizability
14.9753275
Polar Surface Area
38.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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