Chemical ID: 4677222

C1C2CC3(CC1CC(C2)(C3)C(=O)O)CC(=O)O
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

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Descriptor Annotations

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