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Chemical ID: 4849736
Chemical ID:
4849736
Name [?]:
4-[[2-(4-fluorophenyl)imino-4-oxo-3-phenethyl-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
c1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccc(cc3)F)C(=O)Nc4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C26H22FN3O4S/c27-19-8-12-21(13-9-19)29-26-30(15-14-17-4-2-1-3-5-17)23(31)16-22(35-26)24(32)28-20-10-6-18(7-11-20)25(33)34/h1-13,22H,14-16H2,(H,28,32)(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,29,31,19,21,28,32,18,22,7,8,12,4,30,20,27,17,13,10,24,33,15,23,26,16,9,11,25,34,35,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(33,34)/rA:35cCCCCCCCCNCOCCSCNCCCCCCFCONCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s9s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s13;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22FN3O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9014 |
Area: | 698.173 |
Solvation: | -5.55293 |
Coulombic: | -73.9878 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 491.535 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.5 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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