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Chemical ID: 6213177
Chemical ID:
6213177
Name [?]:
methyl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)N2C(=O)C3CC=CCC3C2=O
InChi [?]:
InChI=1/C16H15NO4/c1-21-16(20)10-6-8-11(9-7-10)17-14(18)12-4-2-3-5-13(12)15(17)19/h2-3,6-9,12-13H,4-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,18,6,10,7,9,5,8,14,19,12,20,3,11,13,21,4,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(18,19)/rA:21cCOCOCCCCCCNCOCCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;s14s18;s11s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.44533 |
Area: | 462.157 |
Solvation: | -3.10859 |
Coulombic: | -44.6572 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 285.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.54 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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