Molecule

ID:4844

General Information
Structure
Molecular Formula
C₁₇H₂₁BrN₂O₂
Molecular Mass
365.26484
Exact Mass
364.07863992
Charge
0
InChI
InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1
InChIKey
MVPIURCUINFSAB-LBPRGKRZSA-N
Canonic Smiles
O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1)Br
Isomeric Smiles
C1CC(CCC1)N1C(=O)C[C@@H](C1)C(=O)Nc1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
13.694701
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0250435
LogD (pH = 7.4)
3.0250435
Log P
3.0250437
Molar Refractivity
90.1548
Polarizability
34.317703
Polar Surface Area
49.41
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.63
LOG S
-3.83
Solubility (Water)
5.39e-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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