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Chemical ID: 7213089
Chemical ID:
7213089
Name [?]:
7-(4-chloro-2-ethyl-pyrazol-3-yl)carbonylamino-3,3-dimethyl-6-oxo-2-thia-5-azabicyclo[3.2.0]heptane-4-carboxylate
SMILES [?]:
CCn1c(c(cn1)Cl)C(=O)NC2C3N(C2=O)C(C(S3)(C)C)C(=O)[O-]
InChi [?]:
InChI=1/C14H17ClN4O4S/c1-4-18-8(6(15)5-16-18)10(20)17-7-11(21)19-9(13(22)23)14(2,3)24-12(7)19/h5,7,9,12H,4H2,1-3H3,(H,17,20)(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,20,21,2,6,5,12,4,17,9,15,13,22,18,8,7,11,3,14,10,16,23,24,19/E:(2,3)(22,23)/rA:24cCCNCCCNClCONCCNCOCCSCCCOO-/rB:s1;s2;s3;d4;s5;s3d6;s5;s4;d9;s9;s11;s12;s13;s12s14;d15;s14;s17;s13s18;s18;s18;s17;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16ClN4O4S- |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -31.7193 |
Area: | 530.513 |
Solvation: | -44.9821 |
Coulombic: | -42.5877 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 371.82 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.75 |
LogP (Chemaxon): | -0.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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