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Chemical ID: 7660080
Chemical ID:
7660080
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)OC)NC(=O)CSc2nnc(n2Cc3ccccc3)Cc4ccccc4
InChi [?]:
InChI=1/C26H26N4O3S/c1-32-21-13-14-22(23(16-21)33-2)27-25(31)18-34-26-29-28-24(15-19-9-5-3-6-10-19)30(26)17-20-11-7-4-8-12-20/h3-14,16H,15,17-18H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,10,32,25,31,33,24,26,30,34,23,27,4,5,28,8,21,14,29,22,3,6,7,19,12,16,11,18,17,20,13,2,9,15/E:(5,6)(7,8)(9,10)(11,12)/rA:34nCOCCCCCCOCNCOCSCNNCNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s22;d23;s24;d25;d22s26;s19;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N4O3S |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.7143 |
Area: | 726.156 |
Solvation: | -5.43963 |
Coulombic: | -49.1435 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 11 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.88 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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