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Chemical ID: 3897857
Chemical ID:
3897857
Name [?]:
(4-fluorophenyl)-[4-(3,7,8-trimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)piperazin-1-yl]-methanone
SMILES [?]:
Cc1c(sc2c1c(nc(n2)C)N3CCN(CC3)C(=O)c4ccc(cc4)F)C
InChi [?]:
InChI=1/C20H21FN4OS/c1-12-13(2)27-19-17(12)18(22-14(3)23-19)24-8-10-25(11-9-24)20(26)15-4-6-16(21)7-5-15/h4-7H,8-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,11,21,25,22,24,13,17,14,16,2,3,9,20,23,6,7,5,18,26,8,10,12,15,19,4/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCSCCCNCNCNCCNCCCOCCCCCCFC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s9;s7;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21FN4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.991 |
Area: | 570.023 |
Solvation: | -3.25957 |
Coulombic: | -39.1148 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 384.471 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.15 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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