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Chemical ID: 4959843
Chemical ID:
4959843
Name [?]:
2-(1-naphthyl)butanoic acid
SMILES [?]:
CCC(c1cccc2c1cccc2)C(=O)O
InChi [?]:
InChI=1/C14H14O2/c1-2-11(14(15)16)13-9-5-7-10-6-3-4-8-12(10)13/h3-9,11H,2H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,6,13,7,10,5,8,3,9,4,14,15,16/E:(15,16)/rA:16cCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s11;s8d12;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.63739 |
Area: | 384.134 |
Solvation: | -1.96595 |
Coulombic: | -29.0283 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 214.26 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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