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Chemical ID: 7978221
Chemical ID:
7978221
Name [?]:
3-[2-bromo-4-(1,1-dimethylpropyl)phenoxy]propanoic acid
SMILES [?]:
CCC(C)(C)c1ccc(c(c1)Br)OCCC(=O)O
InChi [?]:
InChI=1/C14H19BrO3/c1-4-14(2,3)10-5-6-12(11(15)9-10)18-8-7-13(16)17/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,4,5,2,7,8,15,14,11,6,10,9,16,3,12,17,18,13/E:(2,3)(16,17)/rA:18nCCCCCCCCCCCBrOCCCOO/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s9;s13;s14;s15;d16;s16;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7182,-.4975,-1.2568;-.0218,.0093,-2.4963;2.1536,.0321,-1.2676;.7386,-2.0043,-1.2651;.1539,-2.7082,-.2283;.1715,-4.0895,-.233;.776,-4.771,-1.2791;1.3619,-4.0627,-2.3189;1.337,-2.6805,-2.3119;2.1878,-4.9873,-3.7468;.7949,-6.13,-1.2856;.1228,-6.5581,-.0994;.1088,-8.0871,-.0447;-.6,-8.5385,1.2063;-1.0479,-7.7212,1.9752;-.7337,-9.8486,1.4662;
Chemical Details
Atom Count
Formula: | C14H19BrO3 |
All Atoms: | 37 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.21959 |
Area: | 469.89 |
Solvation: | -2.52767 |
Coulombic: | -35.3687 |
Bond Count [?]
All: | 37 |
Single: | 33 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 315.203 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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