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Chemical ID: 6689488
Chemical ID:
6689488
Name [?]:
3-(8-chloro-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-6,8,10-trien-5-yl)propanoic acid
SMILES [?]:
c1cc2c(cc1Cl)N(C(=O)CO2)CCC(=O)O
InChi [?]:
InChI=1/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,14,13,5,11,6,4,3,9,15,7,8,10,16,17,12/E:(15,16)/rA:17nCCCCCCClNCOCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;d9;s9;s3s11;s8;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10ClNO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.19473 |
Area: | 424.29 |
Solvation: | -3.41251 |
Coulombic: | -50.2051 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 255.654 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.96 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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