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Chemical ID: 4534063
Chemical ID:
4534063
Name [?]:
2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILES [?]:
CC1CCC2C(C1)C(=O)N(C2=O)c3ccc(cc3)O
InChi [?]:
InChI=1/C15H17NO3/c1-9-2-7-12-13(8-9)15(19)16(14(12)18)10-3-5-11(17)6-4-10/h3-6,9,12-13,17H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,14,18,15,17,4,7,2,13,16,5,6,11,8,10,19,12,9/E:(3,4)(5,6)/rA:19cCCCCCCCCONCOCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s5s10;d11;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.62197 |
Area: | 422.019 |
Solvation: | -2.92851 |
Coulombic: | -40.5582 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 259.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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