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Chemical ID: 6960607
Chemical ID:
6960607
Name [?]:
N-(1,3-dioxo-2-phenyl-isoindolin-4-yl)-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc3c2C(=O)N(C3=O)c4ccccc4
InChi [?]:
InChI=1/C25H22N2O3/c1-25(2,3)17-14-12-16(13-15-17)22(28)26-20-11-7-10-19-21(20)24(30)27(23(19)29)18-8-5-4-6-9-18/h4-15H,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,4,28,27,29,16,26,30,17,15,7,9,6,10,8,5,25,18,14,19,11,23,20,2,13,22,12,24,21/E:(1,2,3)(5,6)(8,9)(12,13)(14,15)/rA:30nCCCCCCCCCCCONCCCCCCCONCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s18s22;d23;s22;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O3 |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.845 |
Area: | 614.139 |
Solvation: | -2.50845 |
Coulombic: | -51.06 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.49 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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