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Chemical ID: 4092091
Chemical ID:
4092091
Name [?]:
None
SMILES [?]:
CC(C)(C)C(=O)C1C(C(C2N1C=Cc3c2cccc3)(C#N)C#N)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C25H21Cl2N3O/c1-24(2,3)23(31)21-20(16-8-9-18(26)19(27)12-16)25(13-28,14-29)22-17-7-5-4-6-15(17)10-11-30(21)22/h4-12,20-22H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,18,17,19,16,25,26,13,12,29,20,22,14,24,15,27,28,8,7,10,5,2,9,31,30,21,23,11,6/E:(1,2,3)(13,14)(28,29)/rA:31cCCCCCOCCCCNCCCCCCCCCNCNCCCCCCClCl/rB:s1;s2;s2;s2;d5;s5;s7;s8;s9;s7s10;s11;d12;s13;s10s14;d15;s16;d17;d14s18;s9;t20;s9;t22;s8;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21Cl2N3O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 12.137 |
Area: | 617.152 |
Solvation: | -3.29179 |
Coulombic: | -23.7665 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 450.359 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.67 |
LogP (Chemaxon): | 7.29 |
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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