Molecule

ID:119002

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂BrNO₃
Molecular Mass
380.27618
Exact Mass
379.07830557
Charge
0
InChI
InChI=1S/C18H21NO3.BrH/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H/t11-,12+,13-,17-,18-;/m0./s1
InChIKey
XOXNTPXYPCJBHI-FFHNEAJVSA-N
Canonic Smiles
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C.Br
Isomeric Smiles
[C@@]123c4c5O[C@H]2[C@H](C=C[C@H]1[C@@H](Cc4ccc5OC)N(CC3)C)O.Br
Calculated Properties
JChem
Acid pKa
13.78274
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9427414
LogD (pH = 7.4)
-0.44837403
Log P
1.3429513
Molar Refractivity
84.6047
Polarizability
32.610058
Polar Surface Area
41.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation