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Chemical ID: 6477146
Chemical ID:
6477146
Name [?]:
2-[2-(benzo[1,3]dioxol-5-ylcarbamoyl)phenyl]acetic acid
SMILES [?]:
c1ccc(c(c1)CC(=O)O)C(=O)Nc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C16H13NO5/c18-15(19)7-10-3-1-2-4-12(10)16(20)17-11-5-6-13-14(8-11)22-9-21-13/h1-6,8H,7,9H2,(H,17,20)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,15,16,7,19,21,5,14,4,17,18,8,11,13,9,10,12,22,20/E:(18,19)/rA:22nCCCCCCCCOOCONCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.29068 |
Area: | 475.423 |
Solvation: | -4.59489 |
Coulombic: | -63.5582 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.278 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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