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Chemical ID: 7663609
Chemical ID:
7663609
Name [?]:
None
SMILES [?]:
CCc1ccc(cc1)C2CC(=O)N(C3=C2C(=O)CCC3)c4c(c5c(s4)CCCCCC5)C#N
InChi [?]:
InChI=1/C28H30N2O2S/c1-2-18-12-14-19(15-13-18)21-16-26(32)30(23-9-7-10-24(31)27(21)23)28-22(17-29)20-8-5-3-4-6-11-25(20)33-28/h12-15,21H,2-11,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,29,28,30,27,19,31,20,18,26,4,8,5,7,10,32,3,6,23,9,22,14,16,24,11,15,21,33,13,17,12,25/E:(12,13)(14,15)/rA:33cCCCCCCCCCCCONCCCOCCCCCCCSCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s9d14;s15;d16;s16;s18;s14s19;s13;d21;s22;d23;s21s24;s24;s26;s27;s28;s29;s23s30;s22;t32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O2S |
All Atoms: | 63 |
Heavy Atoms: | 33 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.8117 |
Area: | 652.98 |
Solvation: | -3.51276 |
Coulombic: | -26.988 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 8 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.08 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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