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Chemical ID: 7160533
Chemical ID:
7160533
Name [?]:
8-(1-ethyl-3-methyl-pyrazol-4-yl)carbonylamino-4-methyl-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)C)C(=O)O
InChi [?]:
InChI=1/C15H18N4O4S/c1-4-18-5-9(8(3)17-18)12(20)16-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,16,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,21,8,2,4,19,18,6,5,12,17,9,15,13,22,11,7,3,14,10,16,23,24,20/E:(22,23)/rA:24cCCNCCCNCCONCCNCOCCCSCCOO/rB:s1;s2;s3;d4;s5;s3d6;s6;s5;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s17;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N4O4S |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.53235 |
Area: | 540.925 |
Solvation: | -4.99077 |
Coulombic: | -68.5024 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.394 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.28 |
LogP (Chemaxon): | -0.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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