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Chemical ID: 4508281
Chemical ID:
4508281
Name [?]:
8-(isobutylcarbamoyl)naphthalene-1-carboxylic acid
SMILES [?]:
CC(C)CNC(=O)c1cccc2c1c(ccc2)C(=O)O
InChi [?]:
InChI=1/C16H17NO3/c1-10(2)9-17-15(18)12-7-3-5-11-6-4-8-13(14(11)12)16(19)20/h3-8,10H,9H2,1-2H3,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,10,16,11,17,9,15,4,2,12,8,14,13,6,18,5,7,19,20/E:(1,2)(19,20)/rA:20nCCCCNCOCCCCCCCCCCCOO/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;d14;s15;s12d16;s14;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.66278 |
Area: | 445.344 |
Solvation: | -2.47083 |
Coulombic: | -50.8986 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 271.311 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.39 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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