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Chemical ID: 7020847
Chemical ID:
7020847
Name [?]:
2-bromo-N-[3-[1-(4-nitrophenyl)ethylideneaminocarbamoyl]propyl]benzamide
SMILES [?]:
CC(=NNC(=O)CCCNC(=O)c1ccccc1Br)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H19BrN4O4/c1-13(14-8-10-15(11-9-14)24(27)28)22-23-18(25)7-4-12-21-19(26)16-5-2-3-6-17(16)20/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,21,26)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,15,16,8,14,17,7,21,25,22,24,9,2,20,23,13,18,5,11,19,10,3,4,26,6,12,27,28/E:(8,9)(10,11)(27,28)/CRV:24.5/rA:28nCCNNCOCCCNCOCCCCCCBrCCCCCCN+OO-/rB:s1;w2;s3;s4;d5;s5;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s2;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrN4O4 |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.38916 |
Area: | 660.858 |
Solvation: | -10.1323 |
Coulombic: | -51.1314 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 447.283 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.39 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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