Molecule

ID:39770

General Information
Structure
Molecular Formula
C₉H₁₄ClN₃S
Molecular Mass
231.74556
Exact Mass
231.05969614
Charge
0
InChI
InChI=1S/C9H14ClN3S/c1-12-2-4-13(5-3-12)7-8-6-11-9(10)14-8/h6H,2-5,7H2,1H3
InChIKey
CQXQBPFZYUZAKD-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)Cc1cnc(s1)Cl
Isomeric Smiles
c1(ncc(s1)CN1CCN(CC1)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.30490804
LogD (pH = 7.4)
1.2250975
Log P
1.4670087
Molar Refractivity
60.6692
Polarizability
23.487743
Polar Surface Area
19.37
Rotatable Bonds
2
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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