Molecule

ID:4724

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BN₃O₃
Molecular Mass
263.10062
Exact Mass
263.14412185
Charge
0
InChI
InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
InChIKey
ZYCNKSJMJFKCBX-LLVKDONJSA-N
Canonic Smiles
OC[C@@H]1COB(O1)c1ccc(cc1)CCNC(=N)N
Isomeric Smiles
c1(ccc(cc1)B1O[C@@H](CO1)CO)CCNC(=N)N
Calculated Properties
JChem
Acid pKa
14.654998
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.72673357
LogD (pH = 7.4)
-0.72354776
Log P
1.8459
Molar Refractivity
77.5046
Polarizability
27.554678
Polar Surface Area
100.59
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.26
LOG S
-2.8
Solubility (Water)
4.17e-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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