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Chemical ID: 7161047
Chemical ID:
7161047
Name [?]:
8-(4-chloro-2-ethyl-pyrazol-3-yl)carbonylamino-4-methyl-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILES [?]:
CCn1c(c(cn1)Cl)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)O
InChi [?]:
InChI=1/C14H15ClN4O4S/c1-3-18-10(7(15)4-16-18)11(20)17-8-12(21)19-9(14(22)23)6(2)5-24-13(8)19/h4,8,13H,3,5H2,1-2H3,(H,17,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,21,2,6,19,18,5,12,17,4,9,15,13,22,8,7,11,3,14,10,16,23,24,20/E:(22,23)/rA:24cCCNCCCNClCONCCNCOCCCSCCOO/rB:s1;s2;s3;d4;s5;s3d6;s5;s4;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s17;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15ClN4O4S |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.76904 |
Area: | 541.015 |
Solvation: | -4.75633 |
Coulombic: | -70.3472 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.812 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.77 |
LogP (Chemaxon): | -0.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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