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Chemical ID: 7030180
Chemical ID:
7030180
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-phenyl-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C25H20N2O5/c28-23(18-6-7-19-20(14-18)32-13-12-31-19)21-22(17-4-2-1-3-5-17)27(25(30)24(21)29)15-16-8-10-26-11-9-16/h1-11,14,22,29H,12-13,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,24,25,15,19,16,18,31,30,28,13,14,4,23,26,27,8,7,21,9,10,17,12,22,20,11,32,29/E:(2,3)(4,5)(8,9)(10,11)/rA:32cCCCCCCCCCCONCCCCNCCOCOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N2O5 |
All Atoms: | 52 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.77954 |
Area: | 599.752 |
Solvation: | -6.21425 |
Coulombic: | -63.7867 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 428.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.28 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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