Molecule

ID:48722

General Information
Structure
Molecular Formula
C₈H₁₈ClN₃O₂
Molecular Mass
223.70042
Exact Mass
223.10875451
Charge
0
InChI
InChI=1S/C8H17N3O2.ClH/c9-7-8(13)11-3-1-10(2-4-11)5-6-12;/h12H,1-7,9H2;1H
InChIKey
IZZIHZAQLOWKAE-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)CN.Cl
Isomeric Smiles
N1(C(=O)CN)CCN(CC1)CCO.Cl
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-6.1975346
LogD (pH = 7.4)
-3.260199
Log P
-2.3500485
Molar Refractivity
49.9614
Polarizability
19.64174
Polar Surface Area
69.8
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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