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Chemical ID: 4568137
Chemical ID:
4568137
Name [?]:
(2-oxo-4-propyl-chromen-7-yl) 4-benzyloxycarbonylaminobutanoate
SMILES [?]:
CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OCc3ccccc3
InChi [?]:
InChI=1/C24H25NO6/c1-2-7-18-14-23(27)31-21-15-19(11-12-20(18)21)30-22(26)10-6-13-25-24(28)29-16-17-8-4-3-5-9-17/h3-5,8-9,11-12,14-15H,2,6-7,10,13,16H2,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,19,3,27,31,18,12,11,20,5,14,25,26,4,13,10,9,16,6,22,21,17,7,23,24,15,8/E:(4,5)(8,9)/rA:31nCCCCCCOOCCCCCCOCOCCCNCOOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;d10;s11;d12;d9s13;s13;s15;d16;s16;s18;s19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25NO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2345 |
Area: | 709.139 |
Solvation: | -4.49398 |
Coulombic: | -71.4654 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.52 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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