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Chemical ID: 7429091
Chemical ID:
7429091
Name [?]:
N-(2-ethoxyphenyl)-1-oxo-isochroman-3-carboxamide
SMILES [?]:
CCOc1ccccc1NC(=O)C2Cc3ccccc3C(=O)O2
InChi [?]:
InChI=1/C18H17NO4/c1-2-22-15-10-6-5-9-14(15)19-17(20)16-11-12-7-3-4-8-13(12)18(21)23-16/h3-10,16H,2,11H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,7,6,16,19,8,5,14,15,20,9,4,13,11,21,10,12,22,3,23/rA:23cCCOCCCCCCNCOCCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s13s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO4 |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.21922 |
Area: | 514.273 |
Solvation: | -4.63759 |
Coulombic: | -48.9094 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.98 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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