Molecule

ID:55823

General Information
Structure
Molecular Formula
C₁₂H₁₄ClF₂N₃O₂
Molecular Mass
305.7082664
Exact Mass
305.07426082
Charge
0
InChI
InChI=1S/C12H13F2N3O2.ClH/c1-15-5-4-11-16-12(19-17-11)7-18-10-3-2-8(13)6-9(10)14;/h2-3,6,15H,4-5,7H2,1H3;1H
InChIKey
MQSBXCDMTSBEPP-UHFFFAOYSA-N
Canonic Smiles
CNCCc1noc(n1)COc1ccc(cc1F)F.Cl
Isomeric Smiles
n1oc(nc1CCNC)COc1ccc(cc1F)F.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2842898
LogD (pH = 7.4)
-0.0013891435
Log P
1.9689085
Molar Refractivity
64.9678
Polarizability
24.040224
Polar Surface Area
60.18
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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