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Chemical ID: 7041810
Chemical ID:
7041810
Name [?]:
None
SMILES [?]:
CN(C)c1ccc(cc1)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nccs5
InChi [?]:
InChI=1/C22H17N3O3S/c1-24(2)14-9-7-13(8-10-14)18-17-19(26)15-5-3-4-6-16(15)28-20(17)21(27)25(18)22-23-11-12-29-22/h3-12,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,17,15,18,6,8,5,9,27,28,7,4,14,19,11,10,12,21,22,25,26,2,24,13,23,20,29/E:(1,2)(7,8)(9,10)/rA:29cCNCCCCCCCCCCOCCCCCCOCCONCNCCS/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s10s22;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O3S |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5864 |
Area: | 585.709 |
Solvation: | -4.05631 |
Coulombic: | -46.36 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.77 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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