Chemical ID: 3965889

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)[O-]
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

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Descriptor Annotations

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