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Chemical ID: 6822230
Chemical ID:
6822230
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C
InChi [?]:
InChI=1/C25H23N3O5S/c1-4-12-32-18-11-10-15(13-19(18)31-5-2)21-20-22(29)16-8-6-7-9-17(16)33-23(20)24(30)28(21)25-27-26-14(3)34-25/h6-11,13,21H,4-5,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,34,2,12,20,21,19,22,7,6,3,9,32,8,18,23,5,10,15,14,16,25,26,29,31,30,28,17,27,11,4,24,33/rA:34cCCCOCCCCCCOCCCCCOCCCCCCOCCONCNNCSC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;d29;s30;d31;s29s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O5S |
All Atoms: | 57 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8865 |
Area: | 702.394 |
Solvation: | -6.67339 |
Coulombic: | -52.9913 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 477.533 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.26 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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