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Chemical ID: 6995860
Chemical ID:
6995860
Name [?]:
2-bromo-N-[5-[(2-nitrophenyl)methyleneaminocarbamoyl]pentyl]benzamide
SMILES [?]:
c1ccc(c(c1)C=NNC(=O)CCCCCNC(=O)c2ccccc2Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H21BrN4O4/c21-17-10-5-4-9-16(17)20(27)22-13-7-1-2-12-19(26)24-23-14-15-8-3-6-11-18(15)25(28)29/h3-6,8-11,14H,1-2,7,12-13H2,(H,22,27)(H,24,26)
InChi Info:
AuxInfo=1/1/N:14,13,1,22,23,2,15,6,21,24,3,12,16,7,5,20,25,4,10,18,26,17,8,9,27,11,19,28,29/E:(28,29)/CRV:25.5/rA:29nCCCCCCCNNCOCCCCCNCOCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s4;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21BrN4O4 |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.70537 |
Area: | 687.714 |
Solvation: | -8.48748 |
Coulombic: | -54.4985 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 461.309 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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