Molecule

ID:33487

General Information
Structure
Molecular Formula
C₁₂H₁₄ClN₃O₂
Molecular Mass
267.71146
Exact Mass
267.07745438
Charge
0
InChI
InChI=1S/C12H13N3O2.ClH/c1-15(2)7-11-13-12(14-17-11)10-5-3-4-9(6-10)8-16;/h3-6,8H,7H2,1-2H3;1H
InChIKey
UQVGLFRJMOFWRM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)c1noc(n1)CN(C)C.Cl
Isomeric Smiles
n1c(noc1CN(C)C)c1cc(C=O)ccc1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.99644935
LogD (pH = 7.4)
1.9129034
Log P
1.955108
Molar Refractivity
76.5389
Polarizability
24.659348
Polar Surface Area
59.23
Rotatable Bonds
4
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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