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Chemical ID: 6677302
Chemical ID:
6677302
Name [?]:
2-bromo-N-(3-chloro-2-methyl-phenyl)-butanamide
SMILES [?]:
CCC(C(=O)Nc1cccc(c1C)Cl)Br
InChi [?]:
InChI=1/C11H13BrClNO/c1-3-8(12)11(15)14-10-6-4-5-9(13)7(10)2/h4-6,8H,3H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,13,2,9,10,8,12,3,11,7,4,15,14,6,5/rA:15cCCCCONCCCCCCCClBr/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s11;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13BrClNO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.73022 |
Area: | 419.346 |
Solvation: | -1.75344 |
Coulombic: | -21.9153 |
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): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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