Molecule

ID:114442

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃OS
Molecular Mass
225.3106
Exact Mass
225.09358312
Charge
0
InChI
InChI=1S/C10H15N3OS/c1-7-4-13(5-8(2)14-7)9-3-10(15)12-6-11-9/h3,6-8H,4-5H2,1-2H3,(H,11,12,15)
InChIKey
BFTQLASHOZWZSH-UHFFFAOYSA-N
Canonic Smiles
CC1OC(C)CN(C1)c1ncnc(c1)S
Isomeric Smiles
N1(c2cc(ncn2)S)CC(OC(C1)C)C
Calculated Properties
JChem
Acid pKa
7.677094
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.051572
LogD (pH = 7.4)
1.8788458
Log P
2.0545511
Molar Refractivity
63.6998
Polarizability
23.753178
Polar Surface Area
38.25
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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