Molecule

ID:63799

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrClNO₂
Molecular Mass
320.61
Exact Mass
318.99746841
Charge
0
InChI
InChI=1S/C12H14BrNO2.ClH/c13-10-3-1-9(2-4-10)12(11(15)16)5-7-14-8-6-12;/h1-4,14H,5-8H2,(H,15,16);1H
InChIKey
IBKBIHPBVZJONK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCNCC1)c1ccc(cc1)Br.Cl
Isomeric Smiles
C1(C(=O)O)(c2ccc(Br)cc2)CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
3.131845
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.13422063
LogD (pH = 7.4)
-0.13346893
Log P
-0.1330292
Molar Refractivity
65.2941
Polarizability
25.490522
Polar Surface Area
49.33
Rotatable Bonds
2
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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