Chemical ID: 7161927

Cc1c(c(n(n1)CCC(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-])C)Br
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

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Descriptor Annotations

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