Chemical ID: 7213129

Cc1c(c(n(n1)C)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-]
Chemical ID:
7213129
Name [?]:
4-methyl-7-oxo-8-(1,3,5-trimethylpyrazol-4-yl)carbonylamino-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate
SMILES [?]:
Cc1c(c(n(n1)C)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-]
InChi [?]:
InChI=1/C15H18N4O4S/c1-6-5-24-14-10(13(21)19(14)11(6)15(22)23)16-12(20)9-7(2)17-18(4)8(9)3/h10,14H,5H2,1-4H3,(H,16,20)(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:21,1,8,7,19,18,2,4,3,12,17,9,15,13,22,11,6,5,14,10,16,23,24,20/E:(22,23)/rA:24cCCCCNNCCCONCCNCOCCCSCCOO-/rB:s1;s2;d3;s4;d2s5;s5;s4;s3;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s17;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17N4O4S-
All Atoms:41
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:-33.4143
Area:532.82
Solvation:-46.7348
Coulombic:-40.9904
Bond Count [?]
All:26
Single:20
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:349.386
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:-0.39
LogP (Chemaxon):-1.06

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Descriptor Annotations

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