Molecule

ID:67074

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₃O₂
Molecular Mass
231.67936
Exact Mass
231.07745438
Charge
0
InChI
InChI=1S/C9H13N3O2.ClH/c1-2-14-9(13)7-6-12-4-3-10-5-8(12)11-7;/h6,10H,2-5H2,1H3;1H
InChIKey
QXVVXFZKXXPMCZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn2c(n1)CNCC2.Cl
Isomeric Smiles
c12CNCCn1cc(n2)C(=O)OCC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2659475
LogD (pH = 7.4)
-0.0202246
Log P
0.08457744
Molar Refractivity
50.9174
Polarizability
19.691925
Polar Surface Area
56.15
Rotatable Bonds
3
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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