Molecule

ID:35004

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O
Molecular Mass
240.72918
Exact Mass
240.10294085
Charge
0
InChI
InChI=1S/C12H17ClN2O/c1-15(2)10-5-3-9(4-6-10)12-14-8-11(7-13)16-12/h3-6,11-12,14H,7-8H2,1-2H3
InChIKey
AGJRWWYVQQFNKV-UHFFFAOYSA-N
Canonic Smiles
ClCC1CNC(O1)c1ccc(cc1)N(C)C
Isomeric Smiles
C1(NCC(O1)CCl)c1ccc(N(C)C)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.22087333
LogD (pH = 7.4)
1.9604621
Log P
2.471273
Molar Refractivity
66.5602
Polarizability
25.816513
Polar Surface Area
24.5
Rotatable Bonds
3
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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