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Chemical ID: 5928434
Chemical ID:
5928434
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)SCCCC(=O)NC5CC5
InChi [?]:
InChI=1/C24H25N5OS/c1-16-8-10-17(11-9-16)15-29-20-6-3-2-5-19(20)22-23(29)26-24(28-27-22)31-14-4-7-21(30)25-18-12-13-18/h2-3,5-6,8-11,18H,4,7,12-15H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,13,12,24,14,11,25,3,7,4,6,30,31,23,8,2,5,29,15,10,26,16,17,19,28,18,21,20,9,27,22/E:(8,9)(10,11)(12,13)/rA:31nCCCCCCCCNCCCCCCCCNCNNSCCCCONCCC/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;d26;s26;s28;s29;s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25N5OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3022 |
Area: | 692.25 |
Solvation: | -3.00403 |
Coulombic: | -41.0013 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.554 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.16 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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