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Chemical ID: 4810467
Chemical ID:
4810467
Name [?]:
None
SMILES [?]:
CC(C)(C)C1CCc2c(sc3c2c4nc(nn4cn3)c5ccc(c(c5)OC)OC)C1
InChi [?]:
InChI=1/C23H26N4O2S/c1-23(2,3)14-7-8-15-18(11-14)30-22-19(15)21-25-20(26-27(21)12-24-22)13-6-9-16(28-4)17(10-13)29-5/h6,9-10,12,14H,7-8,11H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,29,27,21,6,7,22,25,30,18,20,5,8,23,24,9,12,15,13,11,2,19,14,16,17,28,26,10/E:(1,2,3)/rA:30cCCCCCCCCCSCCCNCNNCNCCCCCCOCOCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s14;d15;s13s16;s17;s11d18;s15;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9897 |
Area: | 627.018 |
Solvation: | -4.68578 |
Coulombic: | -33.4217 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.544 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.7 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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