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Chemical ID: 6496443
Chemical ID:
6496443
Name [?]:
2-[(2,4-dimethyl-1-piperidyl)carbonyl]benzoic acid
SMILES [?]:
CC1CCN(C(C1)C)C(=O)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C15H19NO3/c1-10-7-8-16(11(2)9-10)14(17)12-5-3-4-6-13(12)15(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,8,13,14,12,15,3,4,7,2,6,11,16,9,17,5,10,18,19/E:(18,19)/rA:19cCCCCNCCCCOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s2s6;s6;s5;d9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.93496 |
Area: | 426.362 |
Solvation: | -2.72409 |
Coulombic: | -44.8352 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.02 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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