Molecule

ID:4873

General Information
Structure
Molecular Formula
C₁₈H₂₃ClN₂O₂
Molecular Mass
334.84042
Exact Mass
334.14480567
Charge
0
InChI
InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKey
RJWMDETWDDESBP-ZDUSSCGKSA-N
Canonic Smiles
O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)ccc1C
Isomeric Smiles
C1CC(CCC1)N1C(=O)C[C@@H](C1)C(=O)Nc1c(C)ccc(Cl)c1
Calculated Properties
JChem
Acid pKa
13.749789
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.373757
LogD (pH = 7.4)
3.3737571
Log P
3.3737571
Molar Refractivity
92.378
Polarizability
35.174454
Polar Surface Area
49.41
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.54
LOG S
-3.88
Solubility (Water)
4.41e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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