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Chemical ID: 7663995
Chemical ID:
7663995
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(CC(=O)N2c3c(c4c(s3)CCCCCC4)C#N)c5ccccc5F)C(=O)C1)C
InChi [?]:
InChI=1/C28H29FN2O2S/c1-28(2)14-22-26(23(32)15-28)19(17-9-7-8-11-21(17)29)13-25(33)31(22)27-20(16-30)18-10-5-3-4-6-12-24(18)34-27/h7-9,11,19H,3-6,10,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,19,18,20,17,26,27,25,21,28,16,7,3,33,22,24,13,6,12,29,4,31,14,8,5,11,2,30,23,10,32,9,15/E:(1,2)/rA:34cCCCCCCCCONCCCCSCCCCCCCNCCCCCCFCOCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s4s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s18;s19;s13s20;s12;t22;s6;s24;d25;s26;d27;d24s28;s29;s5;d31;s2s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29FN2O2S |
All Atoms: | 63 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.8047 |
Area: | 635.556 |
Solvation: | -4.08416 |
Coulombic: | -31.1811 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 8 |
Rotors: | 2 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.45 |
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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