Chemical ID: 4512200

c1cc(ccc1COc2ccc(cc2)Br)C(=O)O
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

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