Molecule

ID:112938

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇BClNO₂
Molecular Mass
335.67648
Exact Mass
335.18233719
Charge
0
InChI
InChI=1S/C18H26BNO2.ClH/c1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;/h4-8,13-16H,9-11,20H2,1-3H3;1H/t13-,14-,15+,16-,18-;/m0./s1
InChIKey
CXRPMGWYFYLFMY-SKAYQWHWSA-N
Canonic Smiles
N[C@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)Cc1ccccc1.Cl
Isomeric Smiles
[C@@]12(OB(O[C@@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@H](Cc1ccccc1)N)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6477747
LogD (pH = 7.4)
3.2723043
Log P
4.7539
Molar Refractivity
82.3322
Polarizability
35.07663
Polar Surface Area
44.48
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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