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Chemical ID: 4547531
Chemical ID:
4547531
Name [?]:
3-(acetoxymethyl)-7-[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)c3csc(n3)N)SC1)C(=O)O
InChi [?]:
InChI=1/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,19,5,27,21,2,6,20,16,10,7,14,11,9,28,23,25,24,13,17,8,3,15,12,29,30,18,4,26,22/E:(25,26)/rA:30cCCOOCCCNCCCONCOCNOCCCSCNNSCCOO/rB:s1;d2;s2;s4;s5;d6;s7;s8;s9;s8s10;d11;s10;s13;d14;s14;w16;s17;s18;s16;d20;s21;s22;s20d23;s23;s9;s6s26;s7;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N5O7S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.43923 |
Area: | 622.579 |
Solvation: | -7.12523 |
Coulombic: | -108.734 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 455.468 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 11 |
XLogP: | -0.55 |
LogP (Chemaxon): | -1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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