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Chemical ID: 6198587
Chemical ID:
6198587
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C(=O)c3c(cc4c(c3C2=O)NCCN4)O
InChi [?]:
InChI=1/C16H12N2O3/c19-11-7-10-14(18-6-5-17-10)13-12(11)15(20)8-3-1-2-4-9(8)16(13)21/h1-4,7,17-19H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,19,18,11,5,4,12,10,9,14,13,7,15,20,17,21,8,16/rA:21nCCCCCCCOCCCCCCCONCCNO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;d9s13;s4s14;d15;s13;s17;s18;s12s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.404 |
Area: | 423.883 |
Solvation: | -4.19306 |
Coulombic: | -53.5041 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 280.278 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.78 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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