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Chemical ID: 4569900
Chemical ID:
4569900
Name [?]:
2-[2-(3-benzyl-4-methyl-2-oxo-chromen-7-yl)oxyacetyl]aminohexanoic acid
SMILES [?]:
CCCCC(C(=O)O)NC(=O)COc1ccc2c(c(c(=O)oc2c1)Cc3ccccc3)C
InChi [?]:
InChI=1/C25H27NO6/c1-3-4-10-21(24(28)29)26-23(27)15-31-18-11-12-19-16(2)20(25(30)32-22(19)14-18)13-17-8-6-5-7-9-17/h5-9,11-12,14,21H,3-4,10,13,15H2,1-2H3,(H,26,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,32,2,3,29,28,30,27,31,4,15,16,25,24,12,18,26,14,17,19,5,23,10,6,20,9,11,7,8,21,13,22/E:(6,7)(8,9)(28,29)/rA:32cCCCCCCOONCOCOCCCCCCCOOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s5;s9;d10;s10;s12;s13;s14;d15;s16;s17;d18;s19;d20;s20;d17s22;d14s23;s19;s25;s26;d27;s28;d29;d26s30;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7329 |
Area: | 692.515 |
Solvation: | -6.57999 |
Coulombic: | -75.1705 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 437.485 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.67 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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