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Chemical ID: 4423109
Chemical ID:
4423109
Name [?]:
ethyl 4-isoindolin-2-ylbenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N2Cc3ccccc3C2
InChi [?]:
InChI=1/C17H17NO2/c1-2-20-17(19)13-7-9-16(10-8-13)18-11-14-5-3-4-6-15(14)12-18/h3-10H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,17,15,18,7,11,8,10,13,20,6,14,19,9,4,12,5,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:20nCCOCOCCCCCCNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;d15;s16;d17;d14s18;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59934 |
Area: | 470.9 |
Solvation: | -2.17316 |
Coulombic: | -28.4701 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 267.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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