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Chemical ID: 7021600
Chemical ID:
7021600
Name [?]:
4-bromo-N-(1-butyl-5-methyl-2-oxo-indolin-3-ylidene)amino-benzamide
SMILES [?]:
CCCCN1c2ccc(cc2C(=NNC(=O)c3ccc(cc3)Br)C1=O)C
InChi [?]:
InChI=1/C20H20BrN3O2/c1-3-4-11-24-17-10-5-13(2)12-16(17)18(20(24)26)22-23-19(25)14-6-8-15(21)9-7-14/h5-10,12H,3-4,11H2,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,2,3,8,18,22,19,21,7,4,10,9,17,20,11,6,12,15,24,23,13,14,5,16,25/E:(6,7)(8,9)/rA:26nCCCCNCCCCCCCNNCOCCCCCCBrCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;w12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s5s12;d24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20BrN3O2 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6264 |
Area: | 605.563 |
Solvation: | -2.51273 |
Coulombic: | -40.5724 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.59 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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