Molecule

ID:2402

General Information
Structure
Molecular Formula
C₁₇H₂₁BN₂O₅
Molecular Mass
344.17004
Exact Mass
344.15435218
Charge
0
InChI
InChI=1S/C17H21BN2O5/c1-11(21)20-16(18(24)25-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24H,9-10,19H2,1H3,(H,20,21)(H,22,23)/t15-,16-/m1/s1
InChIKey
RLFLMJSNFHALGJ-HZPDHXFCSA-N
Canonic Smiles
CC(=O)N[C@@H](B(OC[C@H](C(=O)O)N)O)Cc1cccc2c1cccc2
Isomeric Smiles
CC(=O)N[C@H](Cc1cccc2c1cccc2)B(O)OC[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9290947
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.77622044
LogD (pH = 7.4)
-0.8000956
Log P
-0.776196
Molar Refractivity
87.1303
Polarizability
37.25862
Polar Surface Area
121.88
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.45
LOG S
-4.01
Solubility (Water)
3.74e-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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