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Chemical ID: 5638352
Chemical ID:
5638352
Name [?]:
2-(benzo[1,3]dioxol-5-ylmethylamino)benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)NCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C15H13NO4/c17-15(18)11-3-1-2-4-12(11)16-8-10-5-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,14,17,11,19,12,5,4,15,16,7,10,8,9,20,18/E:(17,18)/rA:20nCCCCCCCOONCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13NO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.80572 |
Area: | 455.805 |
Solvation: | -3.58941 |
Coulombic: | -56.9789 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.268 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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