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Chemical ID: 5928336
Chemical ID:
5928336
Name [?]:
None
SMILES [?]:
Cc1ccccc1Cn2c3ccccc3c4c2nc(nn4)SCCCCC(=O)NCc5ccccc5
InChi [?]:
InChI=1/C29H29N5OS/c1-21-11-5-6-14-23(21)20-34-25-16-8-7-15-24(25)27-28(34)31-29(33-32-27)36-18-10-9-17-26(35)30-19-22-12-3-2-4-13-22/h2-8,11-16H,9-10,17-20H2,1H3,(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,34,33,35,4,5,13,12,25,24,3,32,36,6,14,11,26,23,30,8,2,31,7,15,10,27,16,17,19,29,18,21,20,9,28,22/E:(3,4)(12,13)/rA:36nCCCCCCCCNCCCCCCCCNCNNSCCCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s18;d19;d16s20;s19;s22;s23;s24;s25;s26;d27;s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29N5OS |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.5824 |
Area: | 788.52 |
Solvation: | -3.13058 |
Coulombic: | -43.5655 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 495.64 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.68 |
LogP (Chemaxon): | 6.46 |
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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