Molecule

ID:5126

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇BN₂O₃
Molecular Mass
212.05388
Exact Mass
212.13322281
Charge
0
InChI
InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1
InChIKey
XSBZZZGVAIXJLD-YUMQZZPRSA-N
Canonic Smiles
OB([C@@H]1CCCN1C(=O)[C@@H]1CCCN1)O
Isomeric Smiles
N1[C@H](C(=O)N2CCC[C@H]2B(O)O)CCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.5920534
LogD (pH = 7.4)
-2.4544532
Log P
-0.0622
Molar Refractivity
50.9088
Polarizability
21.839567
Polar Surface Area
72.8
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.52
LOG S
-0.85
Solubility (Water)
3.02e+01 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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