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Chemical ID: 7212932
Chemical ID:
7212932
Name [?]:
3-methyl-7-(1-methylpyrazol-4-yl)carbonylamino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)c3cnn(c3)C)SC1)C(=O)[O-]
InChi [?]:
InChI=1/C13H14N4O4S/c1-6-5-22-12-8(11(19)17(12)9(6)13(20)21)15-10(18)7-3-14-16(2)4-7/h3-4,8,12H,5H2,1-2H3,(H,15,18)(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,13,16,19,2,12,6,3,10,7,5,20,14,9,15,4,11,8,21,22,18/E:(20,21)/rA:22cCCCNCCCONCOCCNNCCSCCOO-/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;d13;s14;d12s15;s15;s5;s2s18;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N4O4S- |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -35.0309 |
Area: | 490.583 |
Solvation: | -47.2955 |
Coulombic: | -38.1598 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.77 |
LogP (Chemaxon): | -0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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