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Chemical ID: 4569584
Chemical ID:
4569584
Name [?]:
[4-(4-methoxyphenyl)-8-methyl-2-oxo-chromen-7-yl] 3-tert-butoxycarbonylaminopropanoate
SMILES [?]:
Cc1c(ccc2c1oc(=O)cc2c3ccc(cc3)OC)OC(=O)CCNC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C25H27NO7/c1-15-20(31-21(27)12-13-26-24(29)33-25(2,3)4)11-10-18-19(14-22(28)32-23(15)18)16-6-8-17(30-5)9-7-16/h6-11,14H,12-13H2,1-5H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,31,32,33,20,14,18,15,17,5,4,24,25,11,2,13,16,6,12,3,22,9,7,27,30,26,23,10,28,19,21,8,29/E:(2,3,4)(6,7)(8,9)/rA:33nCCCCCCCOCOCCCCCCCCOCOCOCCNCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;d14;s15;d16;d13s17;s16;s19;s3;s21;d22;s22;s24;s25;s26;d27;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1592 |
Area: | 707.171 |
Solvation: | -5.52006 |
Coulombic: | -77.0707 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.484 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.36 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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