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Chemical ID: 4912669
Chemical ID:
4912669
Name [?]:
None
SMILES [?]:
c1cc(=O)oc2c1cc3ccoc3c2OCCN
InChi [?]:
InChI=1/C13H11NO4/c14-4-6-17-13-11-9(3-5-16-11)7-8-1-2-10(15)18-12(8)13/h1-3,5,7H,4,6,14H2
InChi Info:
AuxInfo=1/0/N:1,2,10,17,11,16,8,7,9,3,13,6,14,18,4,12,15,5/rA:18nCCCOOCCCCCCOCCOCCN/rB:d1;s2;d3;s3;s5;s1s6;d7;s8;s9;d10;s11;d9s12;d6s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.8255 |
Area: | 413.598 |
Solvation: | -5.51445 |
Coulombic: | -44.1956 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 245.231 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.96 |
LogP (Chemaxon): | 1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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