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Chemical ID: 6331772
Chemical ID:
6331772
Name [?]:
4-[[2-[1-(4-fluorophenyl)ethylideneaminoimino]-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
CC(=NN=C1NC(=O)CC(S1)C(=O)Nc2ccc(cc2)C(=O)O)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H17FN4O4S/c1-11(12-2-6-14(21)7-3-12)24-25-20-23-17(26)10-16(30-20)18(27)22-15-8-4-13(5-9-15)19(28)29/h2-9,16H,10H2,1H3,(H,22,27)(H,28,29)(H,23,25,26)
InChi Info:
AuxInfo=1/1/N:1,25,29,17,19,26,28,16,20,9,2,24,18,27,15,10,7,12,21,5,30,14,6,3,4,8,13,22,23,11/E:(2,3)(4,5)(6,7)(8,9)(28,29)/rA:30cCCNNCNCOCCSCONCCCCCCCOOCCCCCCF/rB:s1;w2;s3;w4;s5;s6;d7;s7;s9;s5s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s2;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17FN4O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0174 |
Area: | 655.314 |
Solvation: | -5.36543 |
Coulombic: | -74.8863 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.438 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.0 |
LogP (Chemaxon): | 1.92 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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