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Chemical ID: 4249900
Chemical ID:
4249900
Name [?]:
N-(2-methoxyphenyl)-1-oxo-isochroman-3-carboxamide
SMILES [?]:
COc1ccccc1NC(=O)C2Cc3ccccc3C(=O)O2
InChi [?]:
InChI=1/C17H15NO4/c1-21-14-9-5-4-8-13(14)18-16(19)15-10-11-6-2-3-7-12(11)17(20)22-15/h2-9,15H,10H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,16,17,6,5,15,18,7,4,13,14,19,8,3,12,10,20,9,11,21,2,22/rA:22cCOCCCCCCNCOCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s12s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.31092 |
Area: | 483.281 |
Solvation: | -4.77109 |
Coulombic: | -48.6418 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 297.305 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.56 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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