Molecule

ID:62883

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₃O
Molecular Mass
254.15678
Exact Mass
253.07486754
Charge
0
InChI
InChI=1S/C9H15N3O.2ClH/c1-12-9(13)6-8(11-12)7-4-2-3-5-10-7;;/h6-7,10,13H,2-5H2,1H3;2*1H
InChIKey
RWKDSWYUHSBMAC-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1O)C1CCCCN1.Cl.Cl
Isomeric Smiles
n1c(cc(n1C)O)C1NCCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
7.896502
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4580916
LogD (pH = 7.4)
0.02578606
Log P
-0.11835468
Molar Refractivity
60.8087
Polarizability
19.50999
Polar Surface Area
50.08
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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