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Chemical ID: 4384472
Chemical ID:
4384472
Name [?]:
2-[3-chloro-4-(4-methylphenoxy)-phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
Cc1ccc(cc1)Oc2ccc(cc2Cl)N3C(=O)C4CC=CCC4C3=O
InChi [?]:
InChI=1/C21H18ClNO3/c1-13-6-9-15(10-7-13)26-19-11-8-14(12-18(19)22)23-20(24)16-4-2-3-5-17(16)21(23)25/h2-3,6-12,16-17H,4-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,20,23,3,7,11,4,6,10,13,2,12,5,19,24,14,9,17,25,15,16,18,26,8/E:(2,3)(4,5)(6,7)(9,10)(16,17)(20,21)(24,25)/rA:26cCCCCCCCOCCCCCCClNCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;s12;s16;d17;s17;s19;s20;d21;s22;s19s23;s16s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.6505 |
Area: | 552.246 |
Solvation: | -3.1557 |
Coulombic: | -33.9437 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 367.825 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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