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Chemical ID: 7030205
Chemical ID:
7030205
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(ccc1C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc5c(c4)OCCO5)O
InChi [?]:
InChI=1/C25H20N2O6/c28-18-4-1-16(2-5-18)22-21(23(29)17-3-6-19-20(13-17)33-12-11-32-19)24(30)25(31)27(22)14-15-7-9-26-10-8-15/h1-10,13,22,28,30H,11-12,14H2
InChi Info:
AuxInfo=1/0/N:1,5,24,2,4,25,15,19,16,18,31,30,28,13,14,6,23,3,26,27,8,7,21,9,10,17,12,33,22,20,11,32,29/E:(1,2)(4,5)(7,8)(9,10)/rA:33cCCCCCCCCCCONCCCCNCCOCOCCCCCCOCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s7s10;s12;s13;s14;d15;s16;d17;d14s18;s9;s8;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;s30;s26s31;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N2O6 |
All Atoms: | 53 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.89812 |
Area: | 651.152 |
Solvation: | -7.38067 |
Coulombic: | -78.575 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 444.436 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.87 |
LogP (Chemaxon): | 1.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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