Molecule

ID:63787

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂BrN₃O₂
Molecular Mass
380.27948
Exact Mass
379.08953896
Charge
0
InChI
InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-8-6-11(7-9-21)15-13-10-12(18)4-5-14(13)19-20-15/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
InChIKey
FWYHPNZDIXLONJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1n[nH]c2c1cc(Br)cc2)OC(C)(C)C
Isomeric Smiles
C1CC(c2c3c(ccc(Br)c3)[nH]n2)CCN1C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.3556
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5831928
LogD (pH = 7.4)
3.583201
Log P
3.5832014
Molar Refractivity
93.7141
Polarizability
36.95011
Polar Surface Area
58.22
Rotatable Bonds
3
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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