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Chemical ID: 4874482
Chemical ID:
4874482
Name [?]:
None
SMILES [?]:
CCCCCSc1c2c(c3c4c(c(nc3s2)CC(C)C)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C23H31N3OS2/c1-6-7-8-9-28-22-20-19(24-13-25-22)18-15-11-23(4,5)27-12-16(15)17(10-14(2)3)26-21(18)29-20/h13-14H,6-12H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,19,20,25,26,2,3,4,5,17,24,21,28,18,11,12,13,10,9,8,15,7,23,27,29,14,22,6,16/E:(2,3)(4,5)/rA:29nCCCCCSCCCCCCCNCSCCCCCOCCCCNCN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;s18;s18;s12;s21;s22;s11s23;s23;s23;s9;d27;d7s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3OS2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7762 |
Area: | 652.536 |
Solvation: | -2.53718 |
Coulombic: | -26.864 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.644 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.53 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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