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Chemical ID: 4570709
Chemical ID:
4570709
Name [?]:
(3,4-dimethyl-2-oxo-chromen-7-yl) 4-tert-butoxycarbonylaminobutanoate
SMILES [?]:
Cc1c(c(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OC(C)(C)C)C
InChi [?]:
InChI=1/C20H25NO6/c1-12-13(2)18(23)26-16-11-14(8-9-15(12)16)25-17(22)7-6-10-21-19(24)27-20(3,4)5/h8-9,11H,6-7,10H2,1-5H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,27,24,25,26,17,16,10,9,18,12,2,3,11,8,7,14,4,20,23,19,15,5,21,13,6,22/E:(3,4,5)/rA:27nCCCCOOCCCCCCOCOCCCNCOOCCCCC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;s18;s19;d20;s20;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25NO6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6436 |
Area: | 621.386 |
Solvation: | -3.89103 |
Coulombic: | -69.7703 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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