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Chemical ID: 4110523
Chemical ID:
4110523
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)ccc3c2ncc(c3O)C(=O)O
InChi [?]:
InChI=1/C14H9NO3/c16-13-10-6-5-8-3-1-2-4-9(8)12(10)15-7-11(13)14(17)18/h1-7H,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,8,12,5,4,9,13,10,14,16,11,15,17,18/E:(17,18)/rA:18nCCCCCCCCCCNCCCOCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s12;s9d13;s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9729 |
Area: | 396.274 |
Solvation: | -2.93395 |
Coulombic: | -49.2773 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 239.226 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.8 |
LogP (Chemaxon): | 1.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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