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Chemical ID: 5294167
Chemical ID:
5294167
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)O)c5nnc(s5)CC(C)C
InChi [?]:
InChI=1/C24H21N3O4S/c1-12(2)9-18-25-26-24(32-18)27-20(14-5-4-6-15(28)11-14)19-21(29)16-10-13(3)7-8-17(16)31-22(19)23(27)30/h4-8,10-12,20,28H,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:31,32,1,19,18,20,3,4,29,7,22,30,2,17,21,6,5,27,10,16,8,11,13,24,26,25,15,23,9,14,12,28/E:(1,2)/rA:32cCCCCCCCCOCCOCONCCCCCCCOCNNCSCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s21;s15;d24;s25;d26;s24s27;s27;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0076 |
Area: | 651.58 |
Solvation: | -4.28186 |
Coulombic: | -55.6563 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 447.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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