Chemical ID: 5712128

COc1cc(ccc1O)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2CCC(=O)O
Chemical ID:
5712128
Name [?]:
3-[2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxy-phenyl-methylene)-4,5-dioxo-pyrrolidin-1-yl]propanoic acid
SMILES [?]:
COc1cc(ccc1O)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2CCC(=O)O
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/h2-8,11,18,23,26H,9-10H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,6,7,26,25,4,13,5,8,3,27,11,10,12,20,22,24,9,28,29,19,21,23,2/E:(3,4)(5,6)(24,25)/rA:29cCOCCCCCCOCCCCCCCCCOCOCONCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;w11;s12;s13;d14;s15;d16;d13s17;s12;s11;d20;s20;d22;s10s22;s24;s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19NO7
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:7.18008
Area:585.386
Solvation:-7.45457
Coulombic:-92.0846
Bond Count [?]
All:31
Single:21
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:397.378
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:1.6
LogP (Chemaxon):0.96

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Descriptor Annotations

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