Molecule

ID:111

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₉N₃O₂
Molecular Mass
213.27676
Exact Mass
213.14772686
Charge
0
InChI
InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)
InChIKey
HPBNRIOWIXYZFK-UHFFFAOYSA-N
Canonic Smiles
NC(=NCC1COC2(O1)CCCCC2)N
Isomeric Smiles
O1C2(OCC1CN=C(N)N)CCCCC2
Calculated Properties
JChem
Acid pKa
19.85249
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7920351
LogD (pH = 7.4)
-1.791258
Log P
0.62341374
Molar Refractivity
56.5388
Polarizability
22.110472
Polar Surface Area
82.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.03
LOG S
-2.04
Solubility (Water)
1.93e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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