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Chemical ID: 5114801
Chemical ID:
5114801
Name [?]:
2-(pentylcarbamoyl)benzoic acid
SMILES [?]:
CCCCCNC(=O)c1ccccc1C(=O)O
InChi [?]:
InChI=1/C13H17NO3/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(16)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,3,11,12,4,10,13,5,9,14,7,15,6,8,16,17/E:(16,17)/rA:17nCCCCCNCOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.24252 |
Area: | 442.848 |
Solvation: | -2.82869 |
Coulombic: | -49.8393 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 235.279 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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