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Chemical ID: 4377886
Chemical ID:
4377886
Name [?]:
3-[3-[(1-benzo[1,3]dioxol-5-yl-2,4,6-trioxo-hexahydropyrimidin-5-ylidene)methyl]-2,5-dimethyl-pyrrol-1-yl]-2-methyl-benzoic acid
SMILES [?]:
Cc1cc(c(n1c2cccc(c2C)C(=O)O)C)C=C3C(=O)NC(=O)N(C3=O)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C26H21N3O7/c1-13-9-16(15(3)28(13)20-6-4-5-18(14(20)2)25(32)33)10-19-23(30)27-26(34)29(24(19)31)17-7-8-21-22(11-17)36-12-35-21/h4-11H,12H2,1-3H3,(H,32,33)(H,27,30,34)
InChi Info:
AuxInfo=1/1/N:1,13,17,9,10,8,29,30,3,18,33,35,2,12,5,4,28,11,19,7,31,32,20,26,14,23,22,6,25,21,27,15,16,24,36,34/E:(32,33)/rA:36nCCCCCNCCCCCCCCOOCCCCONCONCOCCCCCCOCO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s12;s11;d14;s14;s5;s4;w18;s19;d20;s20;s22;d23;s23;s19s25;d26;s25;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H21N3O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4598 |
Area: | 687.4 |
Solvation: | -5.72517 |
Coulombic: | -94.891 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 487.461 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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