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Chemical ID: 7162815
Chemical ID:
7162815
Name [?]:
7-[1-(difluoromethyl)pyrazol-3-yl]carbonylamino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4ccn(n4)C(F)F)SC2)C(=O)O
InChi [?]:
InChI=1/C16H14F2N6O4S3/c1-6-20-21-16(31-6)30-5-7-4-29-13-9(12(26)24(13)10(7)14(27)28)19-11(25)8-2-3-23(22-8)15(17)18/h2-3,9,13,15H,4-5H2,1H3,(H,19,25)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,20,21,28,8,2,9,19,13,10,17,14,12,29,24,5,25,26,16,3,4,23,22,11,18,15,30,31,27,7,6/E:(17,18)(27,28)/rA:31cCCNNCSSCCCNCCCONCOCCCNNCFFSCCOO/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d19s22;s22;s24;s24;s12;s9s27;s10;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14F2N6O4S3 |
All Atoms: | 45 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.73318 |
Area: | 672.685 |
Solvation: | -7.08394 |
Coulombic: | -85.3464 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.515 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.53 |
LogP (Chemaxon): | 0.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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