Molecule

ID:4607

General Information
Structure
Molecular Formula
C₂₅H₁₇Cl₂N₅O
Molecular Mass
474.34138
Exact Mass
473.08101555
Charge
0
InChI
InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1
InChIKey
JVWHVGIRXILXMU-XMMPIXPASA-N
Canonic Smiles
N#Cc1ccc(cc1)[C@H](c1cncn1C)OCc1nc(Cl)c(cc1c1cccc(c1)Cl)C#N
Isomeric Smiles
O([C@H](c1ccc(cc1)C#N)c1cncn1C)Cc1nc(c(cc1c1cc(ccc1)Cl)C#N)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.5980144
LogD (pH = 7.4)
5.0118732
Log P
5.0344267
Molar Refractivity
128.8207
Polarizability
49.97268
Polar Surface Area
87.52
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.27
LOG S
-4.67
Solubility (Water)
1.02e-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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