Molecule

ID:89011

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅Cl₂N₃O
Molecular Mass
252.1409
Exact Mass
251.05921748
Charge
0
InChI
InChI=1S/C9H11N3.2ClH.H2O/c10-8-3-1-2-7(6-8)9-11-4-5-12-9;;;/h1-3,6H,4-5,10H2,(H,11,12);2*1H;1H2
InChIKey
XTWOEKGRTIPMEE-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C1=NCCN1.O.Cl.Cl
Isomeric Smiles
N1=C(c2cccc(c2)N)NCC1.Cl.Cl.O
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0156431
LogD (pH = 7.4)
-1.7049938
Log P
0.39454886
Molar Refractivity
49.7183
Polarizability
18.113897
Polar Surface Area
50.41
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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