ChemDB: Chemical Search
Download
Chemical ID: 5927100
Chemical ID:
5927100
Name [?]:
None
SMILES [?]:
CCC(C)NC(=O)CSc1nc2c(c3ccccc3n2Cc4ccc(cc4)F)nn1
InChi [?]:
InChI=1/C22H22FN5OS/c1-3-14(2)24-19(29)13-30-22-25-21-20(26-27-22)17-6-4-5-7-18(17)28(21)12-15-8-10-16(23)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,4,2,16,17,15,18,23,27,24,26,21,8,3,22,25,14,19,6,13,12,10,28,5,11,29,30,20,7,9/E:(8,9)(10,11)/rA:30cCCCCNCOCSCNCCCCCCCCNCCCCCCCFNN/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;d11;s12;s13;s14;d15;s16;d17;d14s18;s12s19;s20;s21;s22;d23;s24;d25;d22s26;s25;d13;d10s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FN5OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5084 |
Area: | 647.632 |
Solvation: | -3.6824 |
Coulombic: | -44.6657 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|