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Chemical ID: 5157613
Chemical ID:
5157613
Name [?]:
9-amino-2,5-dioxabicyclo[4.4.0]deca-6,8,10-triene-8-carboxylic acid
SMILES [?]:
c1c(c(cc2c1OCCO2)N)C(=O)O
InChi [?]:
InChI=1/C9H9NO4/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12/h3-4H,1-2,10H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:8,9,1,4,2,3,6,5,12,11,13,14,7,10/E:(11,12)/rA:14nCCCCCCOCCONCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s5s9;s3;s2;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.4177 |
Area: | 339.812 |
Solvation: | -3.0776 |
Coulombic: | -59.3131 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 195.172 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.08 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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