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Chemical ID: 4320271
Chemical ID:
4320271
Name [?]:
N-(5-bromo-2-oxo-indolin-3-ylidene)amino-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)NN=C2c3cc(ccc3NC2=O)Br
InChi [?]:
InChI=1/C18H16BrN3O5/c1-25-13-6-9(7-14(26-2)16(13)27-3)17(23)22-21-15-11-8-10(19)4-5-12(11)20-18(15)24/h4-8H,1-3H3,(H,22,23)(H,20,21,24)
InChi Info:
AuxInfo=1/1/N:1,12,10,21,22,4,6,19,5,20,18,23,3,7,17,8,13,25,27,24,16,15,14,26,2,11,9/E:(1,2)(6,7)(13,14)(25,26)/rA:27nCOCCCCCCOCOCCONNCCCCCCCNCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s17s24;d25;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16BrN3O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.36311 |
Area: | 555.638 |
Solvation: | -8.52784 |
Coulombic: | -60.6208 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.241 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.0 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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