Chemical ID: 6499817

CC1=C(C(=O)N(C(=O)C1=CNc2ccc(c(c2)C(=O)O)O)Cc3ccccc3)C#N
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

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Descriptor Annotations

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