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Chemical ID: 7213635
Chemical ID:
7213635
Name [?]:
7-amino-N-benzyl-3-(difluoromethyl)-5-methyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc(nc2c1c(c(s2)C(=O)NCc3ccccc3)N)C(F)F
InChi [?]:
InChI=1/C17H15F2N3OS/c1-9-7-11(15(18)19)22-17-12(9)13(20)14(24-17)16(23)21-8-10-5-3-2-4-6-10/h2-7,15H,8,20H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,3,14,2,15,4,7,8,9,22,11,6,23,24,21,13,5,12,10/E:(3,4)(5,6)(18,19)/rA:24nCCCCNCCCCSCONCCCCCCCNCFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s8;s4;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15F2N3OS |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.38389 |
Area: | 531.156 |
Solvation: | -3.89502 |
Coulombic: | -55.3551 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 347.383 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.4 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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