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Chemical ID: 7021982
Chemical ID:
7021982
Name [?]:
N-(1-butyl-5-methoxy-2-oxo-indolin-3-ylidene)amino-2-(2,4-dichlorophenoxy)-acetamide
SMILES [?]:
CCCCN1c2ccc(cc2C(=NNC(=O)COc3ccc(cc3Cl)Cl)C1=O)OC
InChi [?]:
InChI=1/C21H21Cl2N3O4/c1-3-4-9-26-17-7-6-14(29-2)11-15(17)20(21(26)28)25-24-19(27)12-30-18-8-5-13(22)10-16(18)23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,30,2,3,21,8,7,20,4,23,10,17,22,9,11,24,6,19,15,12,27,26,25,14,13,5,16,28,29,18/rA:30nCCCCNCCCCCCCNNCOCOCCCCCCClClCOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;w12;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s24;s22;s5s12;d27;s9;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21Cl2N3O4 |
All Atoms: | 51 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7705 |
Area: | 700.729 |
Solvation: | -6.74773 |
Coulombic: | -51.8161 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 450.315 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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