Molecule

ID:5113

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈BNO₅
Molecular Mass
327.13952
Exact Mass
327.12780308
Charge
0
InChI
InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKey
ZAHVYMBTUDWUAX-HNNXBMFYSA-N
Canonic Smiles
O=C(Cc1ccccc1)N[C@H](B(O)O)Cc1cccc(c1)C(=O)O
Isomeric Smiles
C([C@@H](B(O)O)NC(=O)Cc1ccccc1)c1cccc(C(=O)O)c1
Calculated Properties
JChem
Acid pKa
4.044284
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
1.2614133
LogD (pH = 7.4)
-0.4582525
Log P
2.7295
Molar Refractivity
84.3962
Polarizability
34.0549
Polar Surface Area
106.86
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.37
LOG S
-4.19
Solubility (Water)
2.11e-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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