Molecule

ID:3731

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BN₂O₃
Molecular Mass
220.03282
Exact Mass
220.10192269
Charge
0
InChI
InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)
InChIKey
XCLFQXCQQHVLJQ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc(cc1)COB1OCCO1
Isomeric Smiles
B1(OCc2ccc(cc2)C(=N)N)OCCO1
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.30450198
LogD (pH = 7.4)
-0.29120415
Log P
2.268
Molar Refractivity
65.4568
Polarizability
22.882217
Polar Surface Area
77.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.5
LOG S
-2.81
Solubility (Water)
4.00e-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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