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Chemical ID: 5031409
Chemical ID:
5031409
Name [?]:
5-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-6-carboxylic acid
SMILES [?]:
c1cc(ccc1NC(=O)C2=C(C3C=CC2O3)C(=O)O)Cl
InChi [?]:
InChI=1/C14H10ClNO4/c15-7-1-3-8(4-2-7)16-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-10H,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,14,13,3,6,15,12,10,11,8,17,20,7,9,18,19,16/E:(1,2)(3,4)(18,19)/rA:20cCCCCCCNCOCCCCCCOCOOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;d10;s11;s12;d13;s10s14;s12s15;s11;d17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClNO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.05484 |
Area: | 460.633 |
Solvation: | -4.46098 |
Coulombic: | -55.5111 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.686 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.91 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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