ChemDB: Chemical Search
Download
Chemical ID: 7212168
Chemical ID:
7212168
Name [?]:
None
SMILES [?]:
Cc1c(c(nn1CC(=O)Nn2c(nc3c(c2=O)c4c(s3)CCCC4)C)C(F)(F)F)Cl
InChi [?]:
InChI=1/C18H17ClF3N5O2S/c1-8-14(19)15(18(20,21)22)25-26(8)7-12(28)24-27-9(2)23-16-13(17(27)29)10-5-3-4-6-11(10)30-16/h3-7H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,25,23,22,24,21,7,2,12,18,19,8,15,3,4,14,16,26,30,27,28,29,13,10,5,6,11,9,17,20/E:(20,21,22)/rA:30nCCCCNNCCONNCNCCCOCCSCCCCCCFFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s21;s22;s18s23;s12;s4;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClF3N5O2S |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.575 |
Area: | 610.071 |
Solvation: | -4.67673 |
Coulombic: | -59.4239 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 459.874 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.11 |
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 |
---|