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Chemical ID: 6512111
Chemical ID:
6512111
Name [?]:
2-bromo-5-nitro-N-(4-propanoylaminophenyl)-benzamide
SMILES [?]:
CCC(=O)Nc1ccc(cc1)NC(=O)c2cc(ccc2Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H14BrN3O4/c1-2-15(21)18-10-3-5-11(6-4-10)19-16(22)13-9-12(20(23)24)7-8-14(13)17/h3-9H,2H2,1H3,(H,18,21)(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,2,7,11,8,10,18,19,16,6,9,17,15,20,3,13,21,5,12,22,4,14,23,24/E:(3,4)(5,6)(23,24)/CRV:20.5/rA:24nCCCONCCCCCCNCOCCCCCCBrN+OO-/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s17;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14BrN3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.40134 |
Area: | 547.08 |
Solvation: | -9.27566 |
Coulombic: | -49.8492 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.204 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.64 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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