Molecule

ID:6187

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BrN₂O
Molecular Mass
311.21746
Exact Mass
310.06807524
Charge
0
InChI
InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
InChIKey
IUPOWBZLJSPZFT-AOOOYVTPSA-N
Canonic Smiles
C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1N
Isomeric Smiles
Brc1cc(c(cc1)N)C(=O)N1C[C@H](C)C[C@@H](C1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4410021
LogD (pH = 7.4)
3.441372
Log P
3.4413767
Molar Refractivity
78.3382
Polarizability
29.225
Polar Surface Area
46.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.18
LOG S
-3.18
Solubility (Water)
2.06e-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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