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Chemical ID: 4825098
Chemical ID:
4825098
Name [?]:
None
SMILES [?]:
CCCCOc1c2c(c3c4c(c(nc3s2)C(C)C)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C21H27N3O2S/c1-6-7-8-25-19-18-17(22-11-23-19)15-13-9-21(4,5)26-10-14(13)16(12(2)3)24-20(15)27-18/h11-12H,6-10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,18,23,24,2,3,4,22,19,26,16,10,11,9,12,8,7,6,14,21,25,27,13,5,20,15/E:(2,3)(4,5)/rA:27nCCCCOCCCCCCCNCSCCCCOCCCCNCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s16;s16;s11;s19;s20;s10s21;s21;s21;s8;d25;d6s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7859 |
Area: | 600.268 |
Solvation: | -3.22084 |
Coulombic: | -33.9356 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.524 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.05 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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