Molecule

ID:3176

General Information
Structure
Molecular Formula
C₁₉H₂₄ClN₅O₃
Molecular Mass
405.87856
Exact Mass
405.15676733
Charge
0
InChI
InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
InChIKey
IVPCTHKPOPQMSX-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N
Isomeric Smiles
COc1c(c(cc(c1OC)OC)Cc1nc2c(N)ncnc2n1CCCC)Cl
Calculated Properties
JChem
Acid pKa
18.59397
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.9122834
LogD (pH = 7.4)
3.1019292
Log P
3.1049979
Molar Refractivity
108.7266
Polarizability
41.46182
Polar Surface Area
97.31
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.75
LOG S
-4.16
Solubility (Water)
2.83e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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