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Chemical ID: 4512200
Chemical ID:
4512200
Name [?]:
4-[(4-bromophenoxy)methyl]benzoic acid
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)
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: | C14H11BrO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.38948 |
Area: | 454.076 |
Solvation: | -2.96241 |
Coulombic: | -37.1227 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 307.139 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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