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Chemical ID: 6919919
Chemical ID:
6919919
Name [?]:
8-oxo-3-(1-pyridylmethyl)-7-[2-(2-thienyl)acetyl]amino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
c1cc[n+](cc1)CC2=C(N3C(C(C3=O)NC(=O)Cc4cccs4)SC2)C(=O)O
InChi [?]:
InChI=1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1
InChi Info:
AuxInfo=1/2/N:1,2,6,21,20,3,5,22,18,7,25,8,19,16,12,9,13,11,26,15,4,10,17,14,27,28,23,24/E:(2,3)(6,7)(25,26)/CRV:21+1,26-1/rA:28cCCCN+CCCCCNCCCONCOCCCCCSSCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;s11;s10s12;d13;s12;s15;d16;s16;s18;d19;s20;d21;s19s22;s11;s8s24;s9;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N3O4S2+ |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -18.1812 |
Area: | 611.246 |
Solvation: | -33.4624 |
Coulombic: | -40.6208 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.496 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -0.22 |
LogP (Chemaxon): | -3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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