Molecule

ID:62004

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈ClN₃O₂
Molecular Mass
235.71112
Exact Mass
235.10875451
Charge
0
InChI
InChI=1S/C9H17N3O2.ClH/c1-9(4-3-5-12-9)8(14)11-6-7(13)10-2;/h12H,3-6H2,1-2H3,(H,10,13)(H,11,14);1H
InChIKey
CIOOQOGGIPOUIL-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)CNC(=O)C1(C)CCCN1.Cl
Isomeric Smiles
C(=O)(C1(NCCC1)C)NCC(=O)NC.Cl
Calculated Properties
JChem
Acid pKa
12.909388
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-4.540118
LogD (pH = 7.4)
-3.5295818
Log P
-1.3529253
Molar Refractivity
52.3
Polarizability
20.556536
Polar Surface Area
70.23
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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