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Chemical ID: 7020870
Chemical ID:
7020870
Name [?]:
2-bromo-N-[3-[(5-methyl-2-oxo-indolin-3-ylidene)aminocarbamoyl]propyl]benzamide
SMILES [?]:
Cc1ccc2c(c1)C(=NNC(=O)CCCNC(=O)c3ccccc3Br)C(=O)N2
InChi [?]:
InChI=1/C20H19BrN4O3/c1-12-8-9-16-14(11-12)18(20(28)23-16)25-24-17(26)7-4-10-22-19(27)13-5-2-3-6-15(13)21/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,22,27)(H,24,26)(H,23,25,28)
InChi Info:
AuxInfo=1/1/N:1,21,22,14,20,23,13,3,4,15,7,2,19,6,24,5,11,8,17,26,25,16,28,10,9,12,18,27/rA:28nCCCCCCCCNNCOCCCNCOCCCCCCBrCON/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;s13;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s8;d26;s5s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN4O3 |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6103 |
Area: | 638.196 |
Solvation: | -4.34455 |
Coulombic: | -62.9808 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 443.294 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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