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Chemical ID: 3965889
Chemical ID:
3965889
Name [?]:
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(2-tetrazol-1-ylacetyl)amino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES [?]:
Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)[O-]
InChi [?]:
InChI=1/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1
InChi Info:
AuxInfo=1/1/N:1,19,26,8,21,2,9,17,13,10,14,12,27,5,22,16,3,4,23,24,20,11,18,15,28,29,25,7,6/E:(25,26)/rA:29cCCNNCSSCCCNCCCONCOCNCNNNSCCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;s20;d21;s22;s20d23;s12;s9s25;s10;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N8O4S3- |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -32.2915 |
Area: | 650.321 |
Solvation: | -48.5495 |
Coulombic: | -43.2079 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 453.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -1.4 |
LogP (Chemaxon): | -1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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