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Chemical ID: 4933644
Chemical ID:
4933644
Name [?]:
2-cyano-N-[2-[4-[2-cyano-3-(3,4-dihydroxyphenyl)-prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)-prop-2-enamide
SMILES [?]:
c1cc(c(cc1C=C(C#N)C(=O)NCCN2CCN(CC2)C(=O)C(=Cc3ccc(c(c3)O)O)C#N)O)O
InChi [?]:
InChI=1/C26H25N5O6/c27-15-19(11-17-1-3-21(32)23(34)13-17)25(36)29-5-6-30-7-9-31(10-8-30)26(37)20(16-28)12-18-2-4-22(33)24(35)14-18/h1-4,11-14,32-35H,5-10H2,(H,29,36)
InChi Info:
AuxInfo=1/1/N:1,27,2,28,14,15,17,21,18,20,7,25,5,31,9,34,6,26,8,24,3,29,4,30,11,22,10,35,13,16,19,37,33,36,32,12,23/E:(7,8)(9,10)/rA:37nCCCCCCCCCNCONCCNCCNCCCOCCCCCCCCOOCNOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;t9;s8;d11;s11;s13;s14;s15;s16;s17;s18;s19;s16s20;s19;d22;s22;w24;s25;s26;d27;s28;d29;d26s30;s30;s29;s24;t34;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N5O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.33 |
Area: | 756.385 |
Solvation: | -8.57965 |
Coulombic: | -113.207 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 503.507 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 11 |
XLogP: | 2.65 |
LogP (Chemaxon): | 0.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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