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Chemical ID: 4692864
Chemical ID:
4692864
Name [?]:
2,6-difluoro-N-[(2-methyl-3,3-dioxo-3$l^{6},7-dithia-2-azabicyclo[4.3.0]nona-8,10-dien-5-ylidene)amino]benzamide
SMILES [?]:
CN1c2ccsc2C(=NNC(=O)c3c(cccc3F)F)CS1(=O)=O
InChi [?]:
InChI=1/C14H11F2N3O3S2/c1-19-11-5-6-23-13(11)10(7-24(19,21)22)17-18-14(20)12-8(15)3-2-4-9(12)16/h2-6H,7H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,4,5,21,14,18,8,3,13,7,11,20,19,9,10,2,12,23,24,6,22/E:(3,4)(8,9)(15,16)(21,22)/CRV:24.6/rA:24cCNCCCSCCNNCOCCCCCCFFCSOO/rB:s1;s2;s3;d4;s5;d3s6;s7;w8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s14;s8;s2s21;d22;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11F2N3O3S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.66267 |
Area: | 507.532 |
Solvation: | -6.02564 |
Coulombic: | -29.9043 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 371.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.81 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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