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Chemical ID: 4553834
Chemical ID:
4553834
Name [?]:
8-[2-(4-chloro-5-methyl-pyrazol-1-yl)propanoylamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILES [?]:
Cc1c(cnn1C(C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)O)Cl
InChi [?]:
InChI=1/C18H19ClN6O4S3/c1-7-11(19)4-20-25(7)8(2)14(26)21-12-15(27)24-13(17(28)29)10(5-30-16(12)24)6-31-18-23-22-9(3)32-18/h4,8,12,16H,5-6H2,1-3H3,(H,21,26)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,8,28,4,19,21,2,7,26,18,3,12,17,9,15,13,29,23,32,5,11,25,24,14,6,10,16,30,31,20,22,27/E:(28,29)/rA:32cCCCCNNCCCONCCNCOCCCSCSCNNCSCCOOCl/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s21;s22;d23;s24;d25;s23s26;s26;s17;d29;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN6O4S3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.8498 |
Area: | 735.229 |
Solvation: | -6.53095 |
Coulombic: | -72.7988 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 515.032 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.97 |
LogP (Chemaxon): | 0.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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