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Chemical ID: 6318672
Chemical ID:
6318672
Name [?]:
2-(3-hydroxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
CC1C=CCC2C1C(=O)N(C2=O)c3cccc(c3)O
InChi [?]:
InChI=1/C15H15NO3/c1-9-4-2-7-12-13(9)15(19)16(14(12)18)10-5-3-6-11(17)8-10/h2-6,8-9,12-13,17H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,15,3,14,16,5,18,2,13,17,6,7,11,8,10,19,12,9/rA:19cCCCCCCCCONCOCCCCCCO/rB:s1;s2;d3;s4;s5;s2s6;s7;d8;s8;s6s10;d11;s10;s13;d14;s15;d16;d13s17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.49394 |
Area: | 415.296 |
Solvation: | -2.88847 |
Coulombic: | -41.2493 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 257.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.7 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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