Molecule

ID:5358

General Information
Structure
Molecular Formula
C₁₁H₁₃ClN₂
Molecular Mass
208.68732
Exact Mass
208.07672611
Charge
0
InChI
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
InChIKey
NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Canonic Smiles
Clc1ccc(cn1)[C@H]1C[C@H]2N[C@@H]1CC2
Isomeric Smiles
[C@@H]1(C[C@@H]2CC[C@H]1N2)c1ccc(Cl)nc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3915857
LogD (pH = 7.4)
-1.0436354
Log P
1.8435768
Molar Refractivity
57.3916
Polarizability
22.39249
Polar Surface Area
24.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.98
LOG S
-2.65
Solubility (Water)
4.67e-01 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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