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Chemical ID: 4478639
Chemical ID:
4478639
Name [?]:
5-bromo-2-chloro-N-(3-dimethylaminopropyl)benzamide
SMILES [?]:
CN(C)CCCNC(=O)c1cc(ccc1Cl)Br
InChi [?]:
InChI=1/C12H16BrClN2O/c1-16(2)7-3-6-15-12(17)10-8-9(13)4-5-11(10)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,3,5,13,14,6,4,11,12,10,15,8,17,16,7,2,9/E:(1,2)/rA:17nCNCCCCNCOCCCCCCClBr/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16BrClN2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.56248 |
Area: | 475.25 |
Solvation: | -2.31876 |
Coulombic: | -27.0983 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 319.625 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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