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Chemical ID: 6499811
Chemical ID:
6499811
Name [?]:
N-[4-[(1-benzyl-5-cyano-4-methyl-2,6-dioxo-3-pyridylidene)methylamino]phenyl]acetamide
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=CNc2ccc(cc2)NC(=O)C)Cc3ccccc3)C#N
InChi [?]:
InChI=1/C23H20N4O3/c1-15-20(12-24)22(29)27(14-17-6-4-3-5-7-17)23(30)21(15)13-25-18-8-10-19(11-9-18)26-16(2)28/h3-11,13,25H,14H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,21,26,25,27,24,28,13,17,14,16,29,10,22,2,19,23,12,15,3,9,4,7,30,11,18,6,20,5,8/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCCCCONCOCCNCCCCCCNCOCCCCCCCCCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s6;s22;s23;d24;s25;d26;d23s27;s3;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N4O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4057 |
Area: | 630.048 |
Solvation: | -4.34552 |
Coulombic: | -60.1614 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 400.43 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.72 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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