Chemical ID: 4092091

CC(C)(C)C(=O)C1C(C(C2N1C=Cc3c2cccc3)(C#N)C#N)c4ccc(c(c4)Cl)Cl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue