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Chemical ID: 7438291
Chemical ID:
7438291
Name [?]:
None
SMILES [?]:
CCc1ccc(cc1)N2C3=C(C(=O)CC(C3)(C)C)C4(c5ccccc5N(C4=O)C)C(=C2N)C#N
InChi [?]:
InChI=1/C28H28N4O2/c1-5-17-10-12-18(13-11-17)32-22-14-27(2,3)15-23(33)24(22)28(20(16-29)25(32)30)19-8-6-7-9-21(19)31(4)26(28)34/h6-13H,5,14-15,30H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,18,29,2,22,23,21,24,4,8,5,7,16,14,33,3,6,20,30,25,10,12,11,31,27,15,19,34,32,26,9,13,28/E:(2,3)(10,11)(12,13)/rA:34cCCCCCCCCNCCCOCCCCCCCCCCCCNCOCCCNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;s14;s10s15;s15;s15;s11;s19;s20;d21;s22;d23;d20s24;s25;s19s26;d27;s26;s19;s9d30;s31;s30;t33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N4O2 |
All Atoms: | 62 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4387 |
Area: | 633.103 |
Solvation: | -3.38889 |
Coulombic: | -50.213 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 452.548 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.04 |
LogP (Chemaxon): | 4.48 |
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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