Molecule

ID:131002

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆BrNO
Molecular Mass
352.30914
Exact Mass
351.11977646
Charge
0
InChI
InChI=1S/C18H25NO.BrH/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H/t15-,17+,18+;/m1./s1
InChIKey
MISZALMBODQYFT-URVXVIKDSA-N
Canonic Smiles
COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@@H](C2)N(CC1)C.Br
Isomeric Smiles
CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1c3cc(cc1)OC.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.050376788
LogD (pH = 7.4)
1.0825826
Log P
3.4937744
Molar Refractivity
82.5632
Polarizability
32.306057
Polar Surface Area
12.47
Rotatable Bonds
1
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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