Molecule

ID:55484

General Information
Structure
Molecular Formula
C₉H₁₆ClN₃O
Molecular Mass
217.69584
Exact Mass
217.09818983
Charge
0
InChI
InChI=1S/C9H15N3O.ClH/c1-7-11-12-8(13-7)9(2)3-5-10-6-4-9;/h10H,3-6H2,1-2H3;1H
InChIKey
XMWSJATXXFSRGW-UHFFFAOYSA-N
Canonic Smiles
CC1(CCNCC1)c1nnc(o1)C.Cl
Isomeric Smiles
N1CCC(CC1)(C)c1nnc(o1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.3419843
LogD (pH = 7.4)
-2.449295
Log P
-0.13959281
Molar Refractivity
50.7976
Polarizability
18.985708
Polar Surface Area
50.95
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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