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Chemical ID: 6305776
Chemical ID:
6305776
Name [?]:
9-amino-4-(difluoromethyl)-N-(2,4-dimethylphenyl)-2-methyl-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)c2c(c3c(cc(nc3s2)C(F)F)C)N
InChi [?]:
InChI=1/C18H17F2N3OS/c1-8-4-5-11(9(2)6-8)22-17(24)15-14(21)13-10(3)7-12(16(19)20)23-18(13)25-15/h4-7,16H,21H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,8,24,3,4,7,16,2,6,15,5,17,14,13,12,21,10,19,22,23,25,9,18,11,20/E:(19,20)/rA:25nCCCCCCCCNCOCCCCCCNCSCFFCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;s21;s21;s15;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F2N3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.45589 |
Area: | 533.638 |
Solvation: | -3.88506 |
Coulombic: | -53.8101 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 361.41 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.92 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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