ChemDB: Chemical Search
Download
Chemical ID: 4567340
Chemical ID:
4567340
Name [?]:
2-[2-(3-benzyl-4-methyl-2-oxo-chromen-7-yl)oxyacetyl]aminoacetic acid
SMILES [?]:
Cc1c2ccc(cc2oc(=O)c1Cc3ccccc3)OCC(=O)NCC(=O)O
InChi [?]:
InChI=1/C21H19NO6/c1-13-16-8-7-15(27-12-19(23)22-11-20(24)25)10-18(16)28-21(26)17(13)9-14-5-3-2-4-6-14/h2-8,10H,9,11-12H2,1H3,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,5,4,13,7,25,21,2,14,6,3,12,8,22,26,10,24,23,27,28,11,20,9/E:(3,4)(5,6)(24,25)/rA:28nCCCCCCCCOCOCCCCCCCCOCCONCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;d2s10;s12;s13;s14;d15;s16;d17;d14s18;s6;s20;s21;d22;s22;s24;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81471 |
Area: | 601.072 |
Solvation: | -6.21209 |
Coulombic: | -74.027 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.379 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.27 |
LogP (Chemaxon): | 2.87 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|