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Chemical ID: 7696869
Chemical ID:
7696869
Name [?]:
None
SMILES [?]:
CN1c2ccccc2C3(C1=O)C(=C(N(C4=C3C(=O)CCC4)c5ccc(c(c5)Cl)F)n6cccc6)C#N
InChi [?]:
InChI=1/C28H20ClFN4O2/c1-32-22-8-3-2-7-18(22)28(27(32)36)19(16-31)26(33-13-4-5-14-33)34(17-11-12-21(30)20(29)15-17)23-9-6-10-24(35)25(23)28/h2-5,7-8,11-15H,6,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,32,33,20,7,4,21,19,23,24,31,34,27,35,22,8,12,26,25,3,15,17,16,13,10,9,28,29,36,2,30,14,18,11/E:(4,5)(13,14)/rA:36cCNCCCCCCCCOCCNCCCOCCCCCCCCCClFNCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;d10;s9;d12;s13;s14;s9d15;s16;d17;s17;s19;s15s20;s14;s22;d23;s24;d25;d22s26;s26;s25;s13;s30;d31;s32;s30d33;s12;t35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H20ClFN4O2 |
All Atoms: | 56 |
Heavy Atoms: | 36 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.2261 |
Area: | 641.462 |
Solvation: | -4.81046 |
Coulombic: | -41.5195 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 12 |
Rotors: | 2 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.87 |
LogP (Chemaxon): | None |
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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