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Chemical ID: 5153790
Chemical ID:
5153790
Name [?]:
6-[2-(2-chlorophenyl)-3-(3,4-dimethoxybenzoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid
SMILES [?]:
COc1ccc(cc1OC)C(=O)C2=C(C(=O)N(C2c3ccccc3Cl)CCCCCC(=O)O)O
InChi [?]:
InChI=1/C25H26ClNO7/c1-33-18-12-11-15(14-19(18)34-2)23(30)21-22(16-8-5-6-9-17(16)26)27(25(32)24(21)31)13-7-3-4-10-20(28)29/h5-6,8-9,11-12,14,22,31H,3-4,7,10,13H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,10,28,29,21,22,27,20,23,30,5,4,26,7,6,19,24,3,8,31,13,18,11,14,15,25,17,32,33,12,34,16,2,9/E:(28,29)/rA:34cCOCCCCCCOCCOCCCONCCCCCCCClCCCCCCOOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s24;s17;s26;s27;s28;s29;s30;d31;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26ClNO7 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3375 |
Area: | 730.038 |
Solvation: | -7.91347 |
Coulombic: | -83.5318 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 487.929 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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