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Chemical ID: 4569979
Chemical ID:
4569979
Name [?]:
(4-methyl-2-oxo-chromen-7-yl) 6-tert-butoxycarbonylaminohexanoate
SMILES [?]:
Cc1cc(=O)oc2c1ccc(c2)OC(=O)CCCCCNC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C21H27NO6/c1-14-12-19(24)27-17-13-15(9-10-16(14)17)26-18(23)8-6-5-7-11-22-20(25)28-21(2,3)4/h9-10,12-13H,5-8,11H2,1-4H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,26,27,28,18,17,19,16,10,9,20,3,12,2,11,8,7,14,4,22,25,21,15,5,23,13,6,24/E:(2,3,4)/rA:28nCCCCOOCCCCCCOCOCCCCCNCOOCCCC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;s18;s19;s20;s21;d22;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27NO6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4346 |
Area: | 657.479 |
Solvation: | -4.00236 |
Coulombic: | -70.1707 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 389.442 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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