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Chemical ID: 6428000
Chemical ID:
6428000
Name [?]:
None
SMILES [?]:
CC(C)c1ccc2c(c1)C(Cc3ccc(cc3S2)F)N4CCN(CC4)CCc5ccc(cc5)F
InChi [?]:
InChI=1/C29H32F2N2S/c1-20(2)22-6-10-28-26(17-22)27(18-23-5-9-25(31)19-29(23)34-28)33-15-13-32(14-16-33)12-11-21-3-7-24(30)8-4-21/h3-10,17,19-20,27H,11-16,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,29,33,13,5,30,32,14,6,27,26,22,24,21,25,9,11,16,2,28,4,12,31,15,8,10,7,17,34,19,23,20,18/E:(1,2)(3,4)(7,8)(13,14)(15,16)/rA:34cCCCCCCCCCCCCCCCCCSFNCCNCCCCCCCCCCF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s7s17;s15;s10;s20;s21;s22;s23;s20s24;s23;s26;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32F2N2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9196 |
Area: | 699.688 |
Solvation: | -3.57264 |
Coulombic: | -21.846 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 478.641 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.15 |
LogP (Chemaxon): | 7.8 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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