Molecule

ID:4676

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁BN₄O₅
Molecular Mass
384.19414
Exact Mass
384.16050019
Charge
0
InChI
InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
InChIKey
HGLWHYRZHMOCMC-CVEARBPZSA-N
Canonic Smiles
OC[C@@H]1COB(O1)c1ccc(cc1)[C@@H](OC(=O)c1cccnc1)CNC(=N)N
Isomeric Smiles
c1(ccc(cc1)[C@H](CNC(=N)N)OC(=O)c1cccnc1)B1OC[C@H](O1)CO
Calculated Properties
JChem
Acid pKa
14.654274
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.20516959
LogD (pH = 7.4)
-0.19539416
Log P
2.3693
Molar Refractivity
106.3772
Polarizability
38.935898
Polar Surface Area
139.78
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.79
LOG S
-3.4
Solubility (Water)
1.52e-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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