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Chemical ID: 4872842
Chemical ID:
4872842
Name [?]:
5-(3-chlorophenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(cc(c1)Cl)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C26H27ClN2O6/c27-19-4-1-3-17(15-19)23-22(24(30)18-5-6-20-21(16-18)35-14-13-34-20)25(31)26(32)29(23)8-2-7-28-9-11-33-12-10-28/h1,3-6,15-16,23,31H,2,7-14H2
InChi Info:
AuxInfo=1/0/N:1,15,2,6,27,28,16,14,18,22,19,21,34,33,4,31,3,26,5,29,30,9,8,24,10,11,7,17,13,25,23,12,20,35,32/E:(9,10)(11,12)/rA:35cCCCCCCClCCCCONCCCNCCOCCOCOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s17;s18;s19;s20;s17s21;s10;s9;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27ClN2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9695 |
Area: | 737.944 |
Solvation: | -7.47914 |
Coulombic: | -71.8919 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 498.955 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.25 |
LogP (Chemaxon): | -0.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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