Molecule
ID:129244
General Information
Molecular Formula
C₂₁H₁₉BrN₄O₂
Molecular Mass
439.30516
Exact Mass
438.06913787
Charge
0
InChI
InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3
InChIKey
CYHWMBVXXDIZNZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCC1N=C(c2ccccn2)c2c(n3c1ncc3C)ccc(c2)Br
Isomeric Smiles
c1cccnc1C1=NC(CCC(=O)OC)c2ncc(C)n2c2ccc(cc12)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4382
LogD (pH = 7.4)
2.9720204
Log P
2.9878
Molar Refractivity
119.7143
Polarizability
42.39436
Polar Surface Area
69.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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