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Chemical ID: 7160771
Chemical ID:
7160771
Name [?]:
8-(1-ethyl-3-methyl-pyrazol-4-yl)carbonylamino-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 [?]:
CCn1cc(c(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)O
InChi [?]:
InChI=1/C18H20N6O4S3/c1-4-23-5-11(8(2)22-23)14(25)19-12-15(26)24-13(17(27)28)10(6-29-16(12)24)7-30-18-21-20-9(3)31-18/h5,12,16H,4,6-7H2,1-3H3,(H,19,25)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,8,28,2,4,19,21,6,26,18,5,12,17,9,15,13,29,23,11,25,24,7,3,14,10,16,30,31,20,22,27/E:(27,28)/rA:31cCCNCCCNCCONCCNCOCCCSCSCNNCSCCOO/rB:s1;s2;s3;d4;s5;s3d6;s6;s5;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s21;s22;d23;s24;d25;s23s26;s26;s17;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N6O4S3 |
All Atoms: | 51 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.9621 |
Area: | 708.616 |
Solvation: | -5.75331 |
Coulombic: | -72.8522 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 480.587 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.38 |
LogP (Chemaxon): | -0.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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