Molecule

ID:2830

General Information
Structure
Molecular Formula
C₆H₁₄BN₃O₃
Molecular Mass
187.00466
Exact Mass
187.11282172
Charge
0
InChI
InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)
InChIKey
QHANCKHXGBJANE-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCCOB1OCCO1
Isomeric Smiles
B1(OCCCNC(=N)N)OCCO1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.58
LogD (pH = 5.5)
-1.58
Log P
0.99
Rotatable Bonds
5
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
12.17
Polar Surface Area
89.59
Polarizability
20.11
Molar Refractivity
52.70
LOG S
-0.73
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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