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Chemical ID: 7663914
Chemical ID:
7663914
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2CC(=O)N(C3=C2C(=O)CC(C3)(C)C)c4c(c5c(s4)CCCC5)C#N
InChi [?]:
InChI=1/C28H30N2O3S/c1-4-33-18-11-9-17(10-12-18)20-13-25(32)30(22-14-28(2,3)15-23(31)26(20)22)27-21(16-29)19-7-5-6-8-24(19)34-27/h9-12,20H,4-8,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,2,31,30,32,29,6,8,5,9,11,21,19,33,7,4,26,10,25,15,17,27,12,16,24,20,34,14,18,13,3,28/E:(2,3)(9,10)(11,12)/rA:34cCCOCCCCCCCCCONCCCOCCCCCCCCCSCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;s10d15;s16;d17;s17;s19;s15s20;s20;s20;s14;d24;s25;d26;s24s27;s27;s29;s30;s26s31;s25;t33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O3S |
All Atoms: | 64 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.2197 |
Area: | 676.033 |
Solvation: | -4.6811 |
Coulombic: | -33.6251 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 8 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.49 |
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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