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Chemical ID: 6677963
Chemical ID:
6677963
Name [?]:
2-bromo-N-(3-chloro-4-methyl-phenyl)-butanamide
SMILES [?]:
CCC(C(=O)Nc1ccc(c(c1)Cl)C)Br
InChi [?]:
InChI=1/C11H13BrClNO/c1-3-9(12)11(15)14-8-5-4-7(2)10(13)6-8/h4-6,9H,3H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,2,9,8,12,10,7,3,11,4,15,13,6,5/rA:15cCCCCONCCCCCCClCBr/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s10;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13BrClNO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.70978 |
Area: | 422.169 |
Solvation: | -1.84444 |
Coulombic: | -21.7352 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.584 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.35 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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