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Chemical ID: 4092227
Chemical ID:
4092227
Name [?]:
None
SMILES [?]:
CC(C)(C)C(=O)C1C(C(C2N1C=Cc3c2cccc3)(C#N)C#N)c4cccc5c4cccc5
InChi [?]:
InChI=1/C29H25N3O/c1-28(2,3)27(33)25-24(23-14-8-11-19-9-4-6-12-21(19)23)29(17-30,18-31)26-22-13-7-5-10-20(22)15-16-32(25)26/h4-16,24-26H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,32,18,31,17,26,33,19,27,30,16,25,13,12,20,22,28,14,29,15,24,8,7,10,5,2,9,21,23,11,6/E:(1,2,3)(17,18)(30,31)/rA:33cCCCCCOCCCCNCCCCCCCCCNCNCCCCCCCCCC/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;s29;d30;s31;s28d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25N3O |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.7757 |
Area: | 600.146 |
Solvation: | -3.22799 |
Coulombic: | -24.5196 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 431.528 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.69 |
LogP (Chemaxon): | 7.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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