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Chemical ID: 7660702
Chemical ID:
7660702
Name [?]:
None
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2C)COc3ccc(cc3)OC)C
InChi [?]:
InChI=1/C22H26N4O3S/c1-14-10-15(2)21(16(3)11-14)23-20(27)13-30-22-25-24-19(26(22)4)12-29-18-8-6-17(28-5)7-9-18/h6-11H,12-13H2,1-5H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,8,30,19,29,24,26,23,27,7,3,20,12,2,6,4,25,22,17,10,5,14,9,16,15,18,11,28,21,13/E:(2,3)(6,7)(8,9)(10,11)(15,16)/rA:30nCCCCCCCCNCOCSCNNCNCCOCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;s21;s22;d23;s24;d25;d22s26;s25;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O3S |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.1941 |
Area: | 678.74 |
Solvation: | -5.77436 |
Coulombic: | -46.3304 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.02 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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