Molecule

ID:60840

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O
Molecular Mass
205.21654
Exact Mass
205.09636
Charge
0
InChI
InChI=1S/C9H11N5O/c1-5-3-6(2)12-9(11-5)14-8(15)4-7(10)13-14/h3H,4H2,1-2H3,(H2,10,13)
InChIKey
SOAWMOASYWIUSM-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=NN1c1nc(C)cc(n1)C)N
Isomeric Smiles
N1(c2nc(cc(n2)C)C)N=C(CC1=O)N
Calculated Properties
JChem
Acid pKa
12.251227
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.53469235
LogD (pH = 7.4)
-0.53469104
Log P
-0.53468484
Molar Refractivity
53.679
Polarizability
19.986921
Polar Surface Area
84.47
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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