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Chemical ID: 5163368
Chemical ID:
5163368
Name [?]:
2-(2-methyl-1-oxo-tetralin-2-yl)acetic acid
SMILES [?]:
CC1(CCc2ccccc2C1=O)CC(=O)O
InChi [?]:
InChI=1/C13H14O3/c1-13(8-11(14)15)7-6-9-4-2-3-5-10(9)12(13)16/h2-5H,6-8H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,7,8,6,9,4,3,13,5,10,14,11,2,15,16,12/E:(14,15)/rA:16cCCCCCCCCCCCOCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;d11;s2;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.12794 |
Area: | 368.208 |
Solvation: | -3.07727 |
Coulombic: | -34.0409 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 218.248 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.72 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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