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Chemical ID: 4677222
Chemical ID:
4677222
Name [?]:
3-(carboxymethyl)adamantane-1-carboxylic acid
SMILES [?]:
C1C2CC3(CC1CC(C2)(C3)C(=O)O)CC(=O)O
InChi [?]:
InChI=1/C13H18O4/c14-10(15)6-12-2-8-1-9(3-12)5-13(4-8,7-12)11(16)17/h8-9H,1-7H2,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,5,9,7,14,10,2,6,15,11,4,8,16,17,12,13/E:(2,3)(4,5)(8,9)(14,15)(16,17)/rA:17cCCCCCCCCCCCOOCCOO/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s8;d11;s11;s4;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.84283 |
Area: | 375.28 |
Solvation: | -2.53916 |
Coulombic: | -52.8488 |
Bond Count [?]
All: | 19 |
Single: | 17 |
Double: | 2 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 238.28 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.18 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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