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Chemical ID: 4168735
Chemical ID:
4168735
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)N2C(=O)C3C4CC(C3C2=O)C=C4)C(=O)O
InChi [?]:
InChI=1/C16H13NO4/c18-14-12-8-4-5-9(6-8)13(12)15(19)17(14)11-3-1-2-10(7-11)16(20)21/h1-5,7-9,12-13H,6H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,18,12,4,13,11,3,5,14,10,15,8,19,7,16,9,20,21/E:(4,5)(8,9)(12,13)(14,15)(18,19)(20,21)/rA:21cCCCCCCNCOCCCCCCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s10s13;s7s14;d15;s13;s11d17;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.80044 |
Area: | 447.559 |
Solvation: | -3.38853 |
Coulombic: | -51.8538 |
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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