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Chemical ID: 4888907
Chemical ID:
4888907
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2nc3c(c4c(s3)CN(CC4)C)c(=O)n2c5ccc(cc5)Cl
InChi [?]:
InChI=1/C25H23ClN4O2S2/c1-15-3-7-17(8-4-15)27-21(31)14-33-25-28-23-22(19-11-12-29(2)13-20(19)34-23)24(32)30(25)18-9-5-16(26)6-10-18/h3-10H,11-14H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,24,3,7,30,32,4,6,29,33,23,22,20,11,2,31,5,28,17,18,9,16,15,25,13,34,8,14,21,27,10,26,12,19/E:(3,4)(5,6)(7,8)(9,10)/rA:34cCCCCCCCNCOCSCNCCCCSCNCCCCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s16;d17;s15s18;s18;s20;s21;s17s22;s21;s16;d25;s13s25;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23ClN4O2S2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.5649 |
Area: | 730.573 |
Solvation: | -3.69945 |
Coulombic: | -49.1797 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 511.061 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.18 |
LogP (Chemaxon): | 5.3 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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