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Chemical ID: 4851115
Chemical ID:
4851115
Name [?]:
3-[[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
CN1C(=O)CC(SC1=Nc2ccc(cc2)Br)C(=O)Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C19H16BrN3O4S/c1-23-16(24)10-15(28-19(23)22-13-7-5-12(20)6-8-13)17(25)21-14-4-2-3-11(9-14)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,22,23,21,12,14,11,15,25,5,24,13,10,20,6,3,17,26,8,16,19,9,2,4,18,27,28,7/E:(5,6)(7,8)(26,27)/rA:28cCNCOCCSCNCCCCCCBrCONCCCCCCCOO/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s6;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrN3O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8726 |
Area: | 608.557 |
Solvation: | -4.34128 |
Coulombic: | -68.8806 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 462.318 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.27 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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