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Chemical ID: 6499817
Chemical ID:
6499817
Name [?]:
5-[(1-benzyl-5-cyano-4-methyl-2,6-dioxo-3-pyridylidene)methylamino]-2-hydroxy-benzoic acid
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=CNc2ccc(c(c2)C(=O)O)O)Cc3ccccc3)C#N
InChi [?]:
InChI=1/C22H17N3O5/c1-13-17(10-23)20(27)25(12-14-5-3-2-4-6-14)21(28)18(13)11-24-15-7-8-19(26)16(9-15)22(29)30/h2-9,11,24,26H,12H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,28,13,14,17,29,10,22,2,23,12,16,3,9,15,4,7,18,30,11,6,21,5,8,19,20/E:(3,4)(5,6)(29,30)/rA:30nCCCCONCOCCNCCCCCCCOOOCCCCCCCCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s6;s22;s23;d24;s25;d26;d23s27;s3;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2648 |
Area: | 615.081 |
Solvation: | -5.11222 |
Coulombic: | -83.4275 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.388 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.87 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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