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Chemical ID: 4366616
Chemical ID:
4366616
Name [?]:
3-[[2-methoxy-4-[[2,4,6-trioxo-1-(p-tolyl)hexahydropyrimidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(c(c3)OC)OCc4cccc(c4)C(=O)O)C(=O)NC2=O
InChi [?]:
InChI=1/C27H22N2O7/c1-16-6-9-20(10-7-16)29-25(31)21(24(30)28-27(29)34)13-17-8-11-22(23(14-17)35-2)36-15-18-4-3-5-19(12-18)26(32)33/h3-14H,15H2,1-2H3,(H,32,33)(H,28,30,34)
InChi Info:
AuxInfo=1/1/N:1,20,25,24,26,3,7,14,4,6,15,28,12,18,22,2,13,23,27,5,11,16,17,32,9,29,35,34,8,33,10,30,31,36,19,21/E:(6,7)(9,10)(32,33)/rA:36nCCCCCCCNCOCCCCCCCCOCOCCCCCCCCOOCONCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s22;s23;d24;s25;d26;d23s27;s27;d29;s29;s11;d32;s32;s8s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.542 |
Area: | 727.97 |
Solvation: | -7.65727 |
Coulombic: | -90.4542 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 486.473 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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