ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6707143

Chemical ID:

6707143

Name [?]:

3,5-dimethyladamantane-1-carboxylate

SMILES [?]:

CC12CC3CC(C1)(CC(C3)(C2)C(=O)[O-])C

InChi [?]:

InChI=1/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)/p-1

InChi Info:

AuxInfo=1/1/N:1,15,3,5,10,7,11,8,4,12,2,6,9,13,14/E:(1,2)(3,4)(7,8)(11,12)(14,15)/rA:15cCCCCCCCCCCCCOO-C/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;d12;s12;s6;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉O_2-
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	2

ZAP Information [?]

Total:	-34.3177
Area:	347.257
Solvation:	-42.9991
Coulombic:	0.780061

Bond Count [?]

All:	17
Single:	16
Double:	1
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	207.289
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.61
LogP (Chemaxon):	3.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value