Chemical ID: 4727060

c1cc2c(cc1C(=O)O)OCO2
Chemical ID:
4727060
Name [?]:
benzo[1,3]dioxole-5-carboxylic acid
SMILES [?]:
c1cc2c(cc1C(=O)O)OCO2
InChi [?]:
InChI=1/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChi Info:
AuxInfo=1/1/N:1,2,5,11,6,3,4,7,8,9,12,10/E:(9,10)/rA:12nCCCCCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s3s11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H6O4
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:4.83105
Area:312.403
Solvation:-2.97902
Coulombic:-43.354
Bond Count [?]
All:13
Single:9
Double:4
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:166.131
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.39
LogP (Chemaxon):1.25

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Descriptor Annotations

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