Molecule

ID:23974

General Information
Structure
Molecular Formula
C₁₀H₁₈ClNO
Molecular Mass
203.70902
Exact Mass
203.10769188
Charge
0
InChI
InChI=1S/C10H17NO.ClH/c12-4-3-11-7-10-6-8-1-2-9(10)5-8;/h1-2,8-12H,3-7H2;1H
InChIKey
ROXJOXNWWPDRTH-UHFFFAOYSA-N
Canonic Smiles
OCCNCC1CC2CC1C=C2.Cl
Isomeric Smiles
C1=CC2CC1C(C2)CNCCO.Cl
Calculated Properties
JChem
Acid pKa
15.60226
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6926653
LogD (pH = 7.4)
-2.1455474
Log P
0.5351248
Molar Refractivity
50.5413
Polarizability
19.598059
Polar Surface Area
32.26
Rotatable Bonds
4
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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