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Chemical ID: 4666263
Chemical ID:
4666263
Name [?]:
3,6-dibenzylidenepiperazine-2,5-dione
SMILES [?]:
c1ccc(cc1)C=c2c(=O)[nH]c(=Cc3ccccc3)c(=O)[nH]2
InChi [?]:
InChI=1/C18H14N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-12H,(H,19,22)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,2,6,16,18,3,5,15,19,7,13,4,14,8,12,9,20,22,11,10,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/gE:(1,2)/rA:22nCCCCCCCCCONCCCCCCCCCON/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s12;d20;s8s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37614 |
Area: | 475.587 |
Solvation: | -2.51355 |
Coulombic: | -46.4725 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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