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Chemical ID: 4811429
Chemical ID:
4811429
Name [?]:
None
SMILES [?]:
CCN1C(c2c(=O)c3ccccc3oc2C1=O)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H14N2O5/c1-2-20-16(11-7-9-12(10-8-11)21(24)25)15-17(22)13-5-3-4-6-14(13)26-18(15)19(20)23/h3-10,16H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,11,9,12,19,23,20,22,18,21,8,13,5,4,6,15,16,3,24,7,17,25,26,14/E:(7,8)(9,10)(24,25)/CRV:21.5/rA:26cCCNCCCOCCCCCCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;d5s14;s3s15;d16;s4;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14N2O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.50898 |
Area: | 521.292 |
Solvation: | -8.52332 |
Coulombic: | -47.0561 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.325 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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