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Chemical ID: 5928447
Chemical ID:
5928447
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)Cn2c3ccc(cc3c4c2nc(nn4)SCCCCC(=O)NCC(C)C)C
InChi [?]:
InChI=1/C27H33N5OS/c1-18(2)16-28-24(33)7-5-6-14-34-27-29-26-25(30-31-27)22-15-20(4)10-13-23(22)32(26)17-21-11-8-19(3)9-12-21/h8-13,15,18H,5-7,14,16-17H2,1-4H3,(H,28,33)
InChi Info:
AuxInfo=1/1/N:32,33,1,34,25,24,26,3,7,12,4,6,11,23,14,30,8,31,2,13,5,15,10,27,16,17,19,29,18,21,20,9,28,22/E:(1,2)(8,9)(11,12)/rA:34nCCCCCCCCNCCCCCCCCNCNNSCCCCCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s18;d19;d16s20;s19;s22;s23;s24;s25;s26;d27;s27;s29;s30;s31;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N5OS |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.3843 |
Area: | 772.203 |
Solvation: | -2.92079 |
Coulombic: | -42.057 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 475.65 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.49 |
LogP (Chemaxon): | 6.36 |
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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