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Chemical ID: 7215130
Chemical ID:
7215130
Name [?]:
2-cyclopropyl-4-(difluoromethyl)-9-(4-methylbenzoyl)amino-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1ccc(cc1)C(=O)Nc2c3c(cc([nH+]c3sc2C(=O)N)C(F)F)C4CC4
InChi [?]:
InChI=1/C20H17F2N3O2S/c1-9-2-4-11(5-3-9)19(27)25-15-14-12(10-6-7-10)8-13(17(21)22)24-20(14)28-16(15)18(23)26/h2-5,8,10,17H,6-7H2,1H3,(H2,23,26)(H,25,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,27,28,14,2,26,5,13,15,12,11,19,23,20,8,17,24,25,22,16,10,21,9,18/E:(2,3)(4,5)(6,7)(21,22)/rA:28nCCCCCCCCONCCCCCN+CSCCONCFFCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;d11s18;s19;d20;s20;s15;s23;s23;s13;s26;s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18F2N3O2S+ |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.2115 |
Area: | 565.611 |
Solvation: | -37.3518 |
Coulombic: | -45.5018 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.439 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 4.03 |
LogP (Chemaxon): | 3.93 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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