Molecule

ID:48434

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₃O
Molecular Mass
195.26148
Exact Mass
195.13716218
Charge
0
InChI
InChI=1S/C10H17N3O/c1-2-13(6-7-14)10-9(8-11)4-3-5-12-10/h3-5,14H,2,6-8,11H2,1H3
InChIKey
DXYHMAVBVDAQNV-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ncccc1CN)CC
Isomeric Smiles
c1(c(CN)cccn1)N(CCO)CC
Calculated Properties
JChem
Acid pKa
15.576593
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6114364
LogD (pH = 7.4)
-1.0964303
Log P
0.25054917
Molar Refractivity
58.1575
Polarizability
21.916388
Polar Surface Area
62.38
Rotatable Bonds
5
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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