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Chemical ID: 7149440
Chemical ID:
7149440
Name [?]:
3-methyl-7-(1-methyl-4-nitro-pyrazol-3-yl)carbonylamino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)c3c(cn(n3)C)[N+](=O)[O-])SC1)C(=O)O
InChi [?]:
InChI=1/C13H13N5O6S/c1-5-4-25-12-8(11(20)17(12)9(5)13(21)22)14-10(19)7-6(18(23)24)3-16(2)15-7/h3,8,12H,4H2,1-2H3,(H,14,19)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,17,14,22,2,13,12,6,3,10,7,5,23,9,16,15,4,18,11,8,24,25,19,20,21/E:(21,22)(23,24)/CRV:18.5/rA:25cCCCNCCCONCOCCCNNCN+OO-SCCOO/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;d13;s14;d12s15;s15;s13;d18;s18;s5;s2s21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N5O6S |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 1.59645 |
Area: | 527.965 |
Solvation: | -11.6027 |
Coulombic: | -79.2147 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.338 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | -0.19 |
LogP (Chemaxon): | -0.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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