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Chemical ID: 5153481
Chemical ID:
5153481
Name [?]:
4-pentylaminobenzoic acid
SMILES [?]:
CCCCCNc1ccc(cc1)C(=O)O
InChi [?]:
InChI=1/C12H17NO2/c1-2-3-4-9-13-11-7-5-10(6-8-11)12(14)15/h5-8,13H,2-4,9H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,9,11,8,12,5,10,7,13,6,14,15/E:(5,6)(7,8)(14,15)/rA:15nCCCCCNCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86001 |
Area: | 421.212 |
Solvation: | -1.6703 |
Coulombic: | -40.8497 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 207.269 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.2 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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