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Chemical ID: 5742321
Chemical ID:
5742321
Name [?]:
N-(5-bromo-2-oxo-indolin-3-ylidene)amino-2-methyl-3-nitro-benzamide
SMILES [?]:
Cc1c(cccc1N(=O)=O)C(=O)NN=C2c3cc(ccc3NC2=O)Br
InChi [?]:
InChI=1/C16H11BrN4O4/c1-8-10(3-2-4-13(8)21(24)25)15(22)20-19-14-11-7-9(17)5-6-12(11)18-16(14)23/h2-7H,1H3,(H,20,22)(H,18,19,23)
InChi Info:
AuxInfo=1/1/N:1,5,4,6,19,20,17,2,18,3,16,21,7,15,11,23,25,22,14,13,8,12,24,9,10/E:(24,25)/CRV:21.5/rA:25nCCCCCCCNOOCONNCCCCCCCNCOBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s3;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrN4O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.65109 |
Area: | 530.117 |
Solvation: | -9.60185 |
Coulombic: | -51.714 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.187 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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