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Chemical ID: 7122832
Chemical ID:
7122832
Name [?]:
4-[(4-bromophenoxy)methyl]benzoate
SMILES [?]:
c1cc(ccc1COc2ccc(cc2)Br)C(=O)[O-]
InChi [?]:
InChI=1/C14H11BrO3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9H2,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,13,10,14,7,6,3,12,9,16,15,17,18,8/E:(1,2)(3,4)(5,6)(7,8)(16,17)/rA:18nCCCCCCCOCCCCCCBrCOO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10BrO3- |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.2593 |
Area: | 452.042 |
Solvation: | -44.5603 |
Coulombic: | -9.46964 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.131 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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