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Chemical ID: 4175611
Chemical ID:
4175611
Name [?]:
5,7-dimethyladamantane-1,3-dicarboxylic acid
SMILES [?]:
CC12CC3(CC(C1)(CC(C2)(C3)C(=O)O)C(=O)O)C
InChi [?]:
InChI=1/C14H20O4/c1-11-3-12(2)6-13(4-11,9(15)16)8-14(5-11,7-12)10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,18,3,7,10,5,11,8,15,12,2,4,6,9,16,17,13,14/E:(1,2)(4,5,6,7)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/rA:18nCCCCCCCCCCCCOOCOOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s2s9;s4s9;s9;d12;s12;s6;d15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.71262 |
Area: | 395.609 |
Solvation: | -2.1776 |
Coulombic: | -53.7592 |
Bond Count [?]
All: | 20 |
Single: | 18 |
Double: | 2 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 252.306 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.41 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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