Molecule

ID:73181

General Information
Structure
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Molecular Formula
C₂₅H₂₄N₆O₂
Molecular Mass
440.49706
Exact Mass
440.19607404
Charge
0
InChI
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)
InChIKey
XYFPWWZEPKGCCK-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)N1CCCC(C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
Isomeric Smiles
c1nc(c2c(n1)n(nc2c1ccc(cc1)Oc1ccccc1)C1CN(CCC1)C(=O)C=C)N
Calculated Properties
JChem
Acid pKa
19.696075
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5686305
LogD (pH = 7.4)
3.5700207
Log P
3.6302264
Molar Refractivity
138.0741
Polarizability
49.58703
Polar Surface Area
99.16
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
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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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