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Chemical ID: 6822243
Chemical ID:
6822243
Name [?]:
None
SMILES [?]:
CC(C)c1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)OC
InChi [?]:
InChI=1/C23H19N3O4S/c1-12(2)21-24-25-23(31-21)26-18(13-7-6-8-14(11-13)29-3)17-19(27)15-9-4-5-10-16(15)30-20(17)22(26)28/h4-12,18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,31,16,17,26,25,27,15,18,29,2,24,28,14,19,11,10,12,21,4,22,7,5,6,9,13,23,30,20,8/E:(1,2)/rA:31cCCCCNNCSNCCCOCCCCCCOCCOCCCCCCOC/rB:s1;s2;s2;d4;s5;d6;s4s7;s7;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s10;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O4S |
All Atoms: | 50 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9978 |
Area: | 630.31 |
Solvation: | -4.75997 |
Coulombic: | -46.8691 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 433.481 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.96 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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