Molecule

ID:1032

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O₂
Molecular Mass
270.75516
Exact Mass
270.11350554
Charge
0
InChI
InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKey
VDANGULDQQJODZ-UHFFFAOYSA-N
Canonic Smiles
CCN(CCOC(=O)c1ccc(cc1Cl)N)CC
Isomeric Smiles
Clc1c(C(=O)OCCN(CC)CC)ccc(N)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.69620055
LogD (pH = 7.4)
0.91574985
Log P
2.484102
Molar Refractivity
75.1048
Polarizability
28.5181
Polar Surface Area
55.56
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.72
LOG S
-2.32
Solubility (Water)
1.30e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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