Molecule

ID:69822

General Information
Structure
Molecular Formula
C₁₄H₁₁ClIN₃O
Molecular Mass
399.61411
Exact Mass
398.96353767
Charge
0
InChI
InChI=1S/C14H11ClIN3O/c1-20-10-4-2-9(3-5-10)8-19-11-6-7-17-13(15)12(11)14(16)18-19/h2-7H,8H2,1H3
InChIKey
LTPHGFLBWHINDY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cn1nc(c2c1ccnc2Cl)I
Isomeric Smiles
c1(c2c(ccn1)n(nc2I)Cc1ccc(cc1)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5541878
LogD (pH = 7.4)
3.5548587
Log P
3.554867
Molar Refractivity
99.1447
Polarizability
34.751537
Polar Surface Area
39.94
Rotatable Bonds
3
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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