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Chemical ID: 5570983
Chemical ID:
5570983
Name [?]:
3-hydroxy-2-methyl-3,3-diphenyl-propanoic acid
SMILES [?]:
CC(C(=O)O)C(c1ccccc1)(c2ccccc2)O
InChi [?]:
InChI=1/C16H16O3/c1-12(15(17)18)16(19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,19H,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,10,16,9,11,15,17,8,12,14,18,2,7,13,3,6,4,5,19/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(17,18)/rA:19cCCCOOCCCCCCCCCCCCCO/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s6;s13;d14;s15;d16;d13s17;s6;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.45624 |
Area: | 425.294 |
Solvation: | -3.1761 |
Coulombic: | -46.3459 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 256.296 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.71 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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