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Chemical ID: 6397160
Chemical ID:
6397160
Name [?]:
2-[4-(4-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
Cc1ccc(cc1)Oc2ccc(cc2)N3C(=O)C4CC=CCC4C3=O
InChi [?]:
InChI=1/C21H19NO3/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-3,6-13,18-19H,4-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,22,3,7,11,13,4,6,10,14,2,12,5,9,18,23,16,24,15,17,25,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(23,24)/rA:25cCCCCCCCOCCCCCCNCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;s19;d20;s21;s18s22;s15s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.88192 |
Area: | 520.134 |
Solvation: | -3.12142 |
Coulombic: | -33.6848 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 333.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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