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Chemical ID: 5294728
Chemical ID:
5294728
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)SC)c5nnc(s5)CC(C)C
InChi [?]:
InChI=1/C25H23N3O3S2/c1-13(2)11-19-26-27-25(33-19)28-21(15-6-8-16(32-4)9-7-15)20-22(29)17-12-14(3)5-10-18(17)31-23(20)24(28)30/h5-10,12-13,21H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:32,33,1,24,3,18,22,19,21,4,30,7,31,2,17,20,6,5,28,10,16,8,11,13,25,27,26,15,9,14,12,23,29/E:(1,2)(6,7)(8,9)/rA:33cCCCCCCCCOCCOCONCCCCCCCSCCNNCSCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s15;d25;s26;d27;s25s28;s28;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O3S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7095 |
Area: | 692.105 |
Solvation: | -3.59309 |
Coulombic: | -41.0496 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 477.601 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.0 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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