Molecule

ID:4496

General Information
Structure
MolImage
Molecular Formula
C₉H₂₃BN₂O₂
Molecular Mass
202.10212
Exact Mass
202.18525839
Charge
0
InChI
InChI=1S/C9H23BN2O2/c1-3-13-10(14-4-2)9(12)7-5-6-8-11/h9H,3-8,11-12H2,1-2H3/t9-/m0/s1
InChIKey
FYUGRVWDCBMIQX-VIFPVBQESA-N
Canonic Smiles
NCCCC[C@@H](B(OCC)OCC)N
Isomeric Smiles
N[C@@H](CCCCN)B(OCC)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-4.945651
LogD (pH = 7.4)
-2.8477361
Log P
1.7632
Molar Refractivity
54.1293
Polarizability
23.731411
Polar Surface Area
70.5
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.85
LOG S
-1.51
Solubility (Water)
6.26e+00 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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