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Chemical ID: 7314355
Chemical ID:
7314355
Name [?]:
None
SMILES [?]:
CC(C(=O)c1ccc(c(c1)F)F)Sc2nnc3n2c4ccccc4c(=O)n3CC=C
InChi [?]:
InChI=1/C21H16F2N4O2S/c1-3-10-26-19(29)14-6-4-5-7-17(14)27-20(26)24-25-21(27)30-12(2)18(28)13-8-9-15(22)16(23)11-13/h3-9,11-12H,1,10H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,22,21,23,20,6,7,28,10,2,5,24,8,9,19,3,25,17,14,12,11,16,15,27,18,4,26,13/rA:30cCCCOCCCCCCFFSCNNCNCCCCCCCONCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s8;s2;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;d25;s17s25;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16F2N4O2S |
All Atoms: | 46 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2714 |
Area: | 601.855 |
Solvation: | -4.77494 |
Coulombic: | -47.777 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.54 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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