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Chemical ID: 4438591
Chemical ID:
4438591
Name [?]:
2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
CC1C=CCC2C1C(=O)N(C2=O)c3ccccc3OC
InChi [?]:
InChI=1/C16H17NO3/c1-10-6-5-7-11-14(10)16(19)17(15(11)18)12-8-3-4-9-13(12)20-2/h3-6,8-11,14H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,15,16,4,3,5,14,17,2,6,13,18,7,11,8,10,12,9,19/rA:20cCCCCCCCCONCOCCCCCCOC/rB:s1;s2;d3;s4;s5;s2s6;s7;d8;s8;s6s10;d11;s10;s13;d14;s15;d16;d13s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.13662 |
Area: | 440.523 |
Solvation: | -3.87645 |
Coulombic: | -32.3733 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 271.311 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.03 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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