Molecule

ID:62846

General Information
Structure
Molecular Formula
C₉H₁₇Cl₂N₃O
Molecular Mass
254.15678
Exact Mass
253.07486754
Charge
0
InChI
InChI=1S/C9H15N3O.2ClH/c1-9(2-4-10-5-3-9)7-6-8(13)12-11-7;;/h6,10H,2-5H2,1H3,(H2,11,12,13);2*1H
InChIKey
YQMIZYYVOFRBKI-UHFFFAOYSA-N
Canonic Smiles
CC1(CCNCC1)c1cc([nH]n1)O.Cl.Cl
Isomeric Smiles
c1c(n[nH]c1O)C1(CCNCC1)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
4.911732
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.031477753
LogD (pH = 7.4)
0.06543043
Log P
0.06399715
Molar Refractivity
50.5037
Polarizability
19.51286
Polar Surface Area
60.94
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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