Chemical ID: 5638352

c1ccc(c(c1)C(=O)O)NCc2ccc3c(c2)OCO3
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

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