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Chemical ID: 7663958
Chemical ID:
7663958
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(CC(=O)N2c3c(c4c(s3)CCCC4)C#N)c5ccc(cc5)OCC=C)C(=O)C1)C
InChi [?]:
InChI=1/C29H30N2O3S/c1-4-13-34-19-11-9-18(10-12-19)21-14-26(33)31(23-15-29(2,3)16-24(32)27(21)23)28-22(17-30)20-7-5-6-8-25(20)35-28/h4,9-12,21H,1,5-8,13-16H2,2-3H3
InChi Info:
AuxInfo=1/0/N:31,1,35,30,18,17,19,16,23,27,24,26,29,7,3,34,20,22,25,13,6,12,4,32,14,8,5,11,2,21,10,33,9,28,15/E:(2,3)(9,10)(11,12)/rA:35cCCCCCCCCONCCCCSCCCCCNCCCCCCOCCCCOCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s4s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;s12;t20;s6;s22;d23;s24;d25;d22s26;s25;s28;s29;d30;s5;d32;s2s32;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O3S |
All Atoms: | 65 |
Heavy Atoms: | 35 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.5689 |
Area: | 690.468 |
Solvation: | -4.6928 |
Coulombic: | -35.3576 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 9 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.68 |
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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