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Chemical ID: 6746654
Chemical ID:
6746654
Name [?]:
9-amino-N-(4-methyloxazol-2-yl)-4-(4-pyridyl)-2-(trifluoromethyl)-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1coc(n1)NC(=O)c2c(c3c(cc([nH+]c3s2)c4ccncc4)C(F)(F)F)N
InChi [?]:
InChI=1/C18H12F3N5O2S/c1-8-7-28-17(24-8)26-15(27)14-13(22)12-10(18(19,20)21)6-11(25-16(12)29-14)9-2-4-23-5-3-9/h2-7H,22H2,1H3,(H,24,26,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,20,24,21,23,14,3,2,19,13,15,12,11,10,8,17,5,25,26,27,28,29,22,6,16,7,9,4,18/E:(2,3)(4,5)(19,20,21)/rA:29nCCCOCNNCOCCCCCCN+CSCCCNCCCFFFN/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s15;s19;d20;s21;d22;d19s23;s13;s25;s25;s25;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13F3N5O2S+ |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.7192 |
Area: | 576.556 |
Solvation: | -39.1331 |
Coulombic: | -56.7219 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 420.39 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.7 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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