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Chemical ID: 7213586
Chemical ID:
7213586
Name [?]:
3-methyl-7-(2-methyl-4-nitro-pyrazol-3-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)c3c(cnn3C)[N+](=O)[O-])SC1)C(=O)[O-]
InChi [?]:
InChI=1/C13H13N5O6S/c1-5-4-25-12-7(11(20)17(12)8(5)13(21)22)15-10(19)9-6(18(23)24)3-14-16(9)2/h3,7,12H,4H2,1-2H3,(H,15,19)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,14,22,2,13,6,3,12,10,7,5,23,15,9,16,4,18,11,8,24,25,19,20,21/E:(21,22)(23,24)/CRV:18.5/rA:25cCCCNCCCONCOCCCNNCN+OO-SCCOO-/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;d12;s13;d14;s12s15;s16;s13;d18;s18;s5;s2s21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N5O6S- |
All Atoms: | 37 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -39.2305 |
Area: | 522.016 |
Solvation: | -52.2809 |
Coulombic: | -51.5214 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.33 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | -0.58 |
LogP (Chemaxon): | -1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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