Chemical ID: 4355923

COc1cc(ccc1O)C2C(=C(C(=O)N2CCC(=O)O)O)C(=O)c3ccccc3
Chemical ID:
4355923
Name [?]:
3-[3-benzoyl-4-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILES [?]:
COc1cc(ccc1O)C2C(=C(C(=O)N2CCC(=O)O)O)C(=O)c3ccccc3
InChi [?]:
InChI=1/C21H19NO7/c1-29-15-11-13(7-8-14(15)23)18-17(19(26)12-5-3-2-4-6-12)20(27)21(28)22(18)10-9-16(24)25/h2-8,11,18,23,27H,9-10H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,25,29,6,7,17,16,4,24,5,8,3,18,11,10,22,12,13,15,9,19,20,23,21,14,2/E:(3,4)(5,6)(24,25)/rA:29cCOCCCCCCOCCCCONCCCOOOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s18;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19NO7
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:7.45661
Area:611.147
Solvation:-7.82207
Coulombic:-91.0146
Bond Count [?]
All:31
Single:21
Double:10
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:397.378
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:2.25
LogP (Chemaxon):1.41

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Descriptor Annotations

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