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Chemical ID: 6045962
Chemical ID:
6045962
Name [?]:
8-[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino-4-(2-furylcarbonylsulfanylmethyl)-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILES [?]:
CON=C(c1csc(n1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)c4ccco4)C(=O)O
InChi [?]:
InChI=1/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,21,23,6,20,5,27,4,14,19,11,17,15,32,25,8,10,9,13,3,16,12,18,33,34,26,2,31,22,24,7/E:(27,28)/rA:34cCONCCCSCNNCONCCNCOCCCSCSCOCCCCOCOO/rB:s1;s2;w3;s4;d5;s6;s7;s5d8;s8;s4;d11;s11;s13;s14;s15;s14s16;d17;s16;d19;s20;s15s21;s20;s23;s24;d25;s25;d27;s28;d29;s27s30;s19;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N5O7S3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.8007 |
Area: | 745.774 |
Solvation: | -6.84364 |
Coulombic: | -110.45 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 523.566 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 10 |
XLogP: | 0.03 |
LogP (Chemaxon): | 0.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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