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Chemical ID: 7161961
Chemical ID:
7161961
Name [?]:
7-(2-chlorobenzoyl)amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)c3ccccc3Cl)SC1)C(=O)O
InChi [?]:
InChI=1/C15H13ClN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-4-2-3-5-9(8)16/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,16,20,2,12,17,6,3,10,7,5,21,18,9,4,11,8,22,23,19/E:(21,22)/rA:23cCCCNCCCONCOCCCCCCClSCCOO/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;s2s19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN2O4S |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.00219 |
Area: | 507.66 |
Solvation: | -4.6893 |
Coulombic: | -66.4185 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.793 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.84 |
LogP (Chemaxon): | 1.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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