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Chemical ID: 7688285
Chemical ID:
7688285
Name [?]:
None
SMILES [?]:
CN1c2ccccc2C3(C1=O)C(=C(N(C4=C3C(=O)CCC4)c5ccccc5)n6cccc6)C#N
InChi [?]:
InChI=1/C28H22N4O2/c1-30-22-13-6-5-12-20(22)28(27(30)34)21(18-29)26(31-16-7-8-17-31)32(19-10-3-2-4-11-19)23-14-9-15-24(33)25(23)28/h2-8,10-13,16-17H,9,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,6,5,30,31,20,23,27,7,4,21,19,29,32,33,22,8,12,3,15,17,16,13,10,9,34,2,28,14,18,11/E:(3,4)(7,8)(10,11)(16,17)/rA:34cCNCCCCCCCCOCCNCCCOCCCCCCCCCNCCCCCN/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;s13;s28;d29;s30;s28d31;s12;t33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H22N4O2 |
All Atoms: | 56 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.1444 |
Area: | 601.597 |
Solvation: | -3.89557 |
Coulombic: | -38.6258 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 12 |
Rotors: | 2 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.08 |
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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