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Chemical ID: 4092986
Chemical ID:
4092986
Name [?]:
None
SMILES [?]:
c1cc(ccc1C(=O)O)N2C(=O)C3C4CC(C3C2=O)C=C4
InChi [?]:
InChI=1/C16H13NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h1-6,9-10,12-13H,7H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:20,21,1,5,2,4,15,6,16,14,3,17,13,18,11,7,10,19,12,8,9/E:(1,2)(3,4)(5,6)(9,10)(12,13)(14,15)(18,19)(20,21)/rA:21cCCCCCCCOONCOCCCCCCOCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;d11;s11;s13;s14;s15;s13s16;s10s17;d18;s16;s14d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.83758 |
Area: | 448.753 |
Solvation: | -3.38126 |
Coulombic: | -51.8848 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 283.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.32 |
LogP (Chemaxon): | 1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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