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Chemical ID: 6753613
Chemical ID:
6753613
Name [?]:
2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylsulfonyl-[2-[4-(trifluoromethyl)benzoyl]aminophenyl]-azanide
SMILES [?]:
c1ccc(c(c1)NC(=O)c2ccc(cc2)C(F)(F)F)[N-]S(=O)(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C22H16F3N2O5S/c23-22(24,25)15-7-5-14(6-8-15)21(28)26-17-3-1-2-4-18(17)27-33(29,30)16-9-10-19-20(13-16)32-12-11-31-19/h1-10,13H,11-12H2,(H,26,28)/q-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,15,12,14,25,26,32,31,29,10,13,24,5,4,27,28,8,16,17,18,19,7,20,9,22,23,33,30,21/E:(5,6)(7,8)(23,24,25)(29,30)/CRV:27-1,33.6/rA:33nCCCCCCNCOCCCCCCCFFFN-SOOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s16;s16;s16;s4;s20;d21;d21;s21;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16F3N2O5S- |
All Atoms: | 49 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.2283 |
Area: | 654.228 |
Solvation: | -35.584 |
Coulombic: | -32.4235 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 477.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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