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Chemical ID: 7020845
Chemical ID:
7020845
Name [?]:
2-bromo-N-[3-[(1-methyl-2-oxo-indolin-3-ylidene)aminocarbamoyl]propyl]benzamide
SMILES [?]:
CN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3ccccc3Br)C1=O
InChi [?]:
InChI=1/C20H19BrN4O3/c1-25-16-10-5-3-8-14(16)18(20(25)28)24-23-17(26)11-6-12-22-19(27)13-7-2-4-9-15(13)21/h2-5,7-10H,6,11-12H2,1H3,(H,22,27)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,22,6,23,5,15,21,7,24,4,14,16,20,8,25,3,12,9,18,27,26,17,11,10,2,13,19,28/rA:28nCNCCCCCCCNNCOCCCNCOCCCCCCBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;s14;s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s2s9;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN4O3 |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.65 |
Area: | 641.717 |
Solvation: | -4.39296 |
Coulombic: | -58.953 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 443.294 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.49 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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