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Chemical ID: 4210845
Chemical ID:
4210845
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CNC(=O)CN2c3cccc4c3c(ccc4)S2(=O)=O
InChi [?]:
InChI=1/C19H16N2O3S/c22-18(20-12-14-6-2-1-3-7-14)13-21-16-10-4-8-15-9-5-11-17(19(15)16)25(21,23)24/h1-11H,12-13H2,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,21,3,5,16,22,14,20,7,11,4,17,13,19,9,18,8,12,10,24,25,23/E:(2,3)(6,7)(23,24)/CRV:25.6/rA:25cCCCCCCCNCOCNCCCCCCCCCCSOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s12s19;d23;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.67649 |
Area: | 538.558 |
Solvation: | -3.78747 |
Coulombic: | -29.8239 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.4 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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