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Chemical ID: 7161011
Chemical ID:
7161011
Name [?]:
7-(1-methylpyrazol-4-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)c4cnn(c4)C)SC2)C(=O)O
InChi [?]:
InChI=1/C16H16N6O4S3/c1-7-19-20-16(29-7)28-6-9-5-27-14-10(13(24)22(14)11(9)15(25)26)18-12(23)8-3-17-21(2)4-8/h3-4,10,14H,5-6H2,1-2H3,(H,18,23)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,24,20,23,26,8,2,19,9,13,10,17,14,12,27,5,21,16,3,4,22,11,18,15,28,29,25,7,6/E:(25,26)/rA:29cCCNNCSSCCCNCCCONCOCCNNCCSCCOO/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d19s22;s22;s12;s9s25;s10;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N6O4S3 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.4282 |
Area: | 656.884 |
Solvation: | -5.99394 |
Coulombic: | -72.2484 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 452.534 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.82 |
LogP (Chemaxon): | -0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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