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Chemical ID: 6322675
Chemical ID:
6322675
Name [?]:
azepan-1-yl-(3-bromophenyl)-methanone
SMILES [?]:
c1cc(cc(c1)Br)C(=O)N2CCCCCC2
InChi [?]:
InChI=1/C13H16BrNO/c14-12-7-5-6-11(10-12)13(16)15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9H2
InChi Info:
AuxInfo=1/0/N:13,14,12,15,1,2,6,11,16,4,3,5,8,7,10,9/E:(1,2)(3,4)(8,9)/rA:16nCCCCCCBrCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;s13;s14;s10s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16BrNO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61237 |
Area: | 400.923 |
Solvation: | -1.41071 |
Coulombic: | -19.0095 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 282.176 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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