Molecule
ID:43530
General Information
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c14-6-4-12-10(15)8-1-2-9-11-3-5-13(9)7-8/h1-3,5,7,14H,4,6H2,(H,12,15)
InChIKey
VFKAIHFMRWQFQS-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc2n(c1)ccn2
Isomeric Smiles
c1(cn2c(ncc2)cc1)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
14.2271595
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4884809
LogD (pH = 7.4)
-0.88114756
Log P
-0.8562362
Molar Refractivity
56.2038
Polarizability
20.460705
Polar Surface Area
66.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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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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