Molecule

ID:5013

General Information
Structure
Molecular Formula
C₁₉H₁₇F₃N₈OS
Molecular Mass
462.4514896
Exact Mass
462.11981286
Charge
0
InChI
InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)
InChIKey
UOLCZAFAGDOUFX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncc(s1)CCNc1ncnc2c1n(C)nc2)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c2c(n(C)n1)c(ncn2)NCCc1cnc(s1)NC(=O)Nc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.16503
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.4606707
LogD (pH = 7.4)
3.460716
Log P
3.4614336
Molar Refractivity
128.001
Polarizability
41.69665
Polar Surface Area
109.65
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.03
LOG S
-4.62
Solubility (Water)
1.10e-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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