Molecule

ID:30236

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈ClN₃O₂
Molecular Mass
235.71112
Exact Mass
235.10875451
Charge
0
InChI
InChI=1S/C9H17N3O2.ClH/c13-8(14)4-2-1-3-5-10-9-11-6-7-12-9;/h1-7H2,(H,13,14)(H2,10,11,12);1H
InChIKey
XPQSVUYEJHPXCD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCNC1=NCCN1.Cl
Isomeric Smiles
C1(=NCCN1)NCCCCCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.0433297
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3939499
LogD (pH = 7.4)
-1.3817914
Log P
-1.3817697
Molar Refractivity
52.6618
Polarizability
20.141571
Polar Surface Area
73.72
Rotatable Bonds
6
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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