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Chemical ID: 7161927
Chemical ID:
7161927
Name [?]:
8-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propanoylamino]-4-methyl-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-])C)Br
InChi [?]:
InChI=1/C16H19BrN4O4S/c1-7-6-26-15-12(14(23)21(15)13(7)16(24)25)18-10(22)4-5-20-9(3)11(17)8(2)19-20/h12,15H,4-6H2,1-3H3,(H,18,22)(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:21,1,25,8,7,19,18,2,4,9,3,12,17,15,13,22,26,11,6,5,14,10,16,23,24,20/E:(24,25)/rA:26cCCCCNNCCCONCCNCOCCCSCCOO-CBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s17;d22;s22;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrN4O4S- |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -31.8238 |
Area: | 606.166 |
Solvation: | -46.9779 |
Coulombic: | -39.9776 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.309 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.34 |
LogP (Chemaxon): | 0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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