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Chemical ID: 4692862
Chemical ID:
4692862
Name [?]:
N-[(2-methyl-3,3-dioxo-3$l^{6},7-dithia-2-azabicyclo[4.3.0]nona-8,10-dien-5-ylidene)amino]-3-(trifluoromethyl)benzamide
SMILES [?]:
CN1c2ccsc2C(=NNC(=O)c3cccc(c3)C(F)(F)F)CS1(=O)=O
InChi [?]:
InChI=1/C15H12F3N3O3S2/c1-21-12-5-6-25-13(12)11(8-26(21,23)24)19-20-14(22)9-3-2-4-10(7-9)15(16,17)18/h2-7H,8H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,4,5,18,23,13,17,8,3,7,11,19,20,21,22,9,10,2,12,25,26,6,24/E:(16,17,18)(23,24)/CRV:26.6/rA:26cCNCCCSCCNNCOCCCCCCCFFFCSOO/rB:s1;s2;s3;d4;s5;d3s6;s7;w8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s8;s2s23;d24;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12F3N3O3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.39511 |
Area: | 535.632 |
Solvation: | -4.99568 |
Coulombic: | -43.1536 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.41 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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