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Chemical ID: 6917028
Chemical ID:
6917028
Name [?]:
None
SMILES [?]:
CCN1c2cc(ccc2N(C(=O)c3c1nccc3)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,17,18,7,8,16,5,6,13,9,4,14,11,15,10,3,20,12,21,22/E:(21,22)/CRV:19.5/rA:22nCCNCCCCCCNCOCCNCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s3s13;d14;s15;d16;d13s17;s10;s6;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.17556 |
Area: | 464.607 |
Solvation: | -7.43961 |
Coulombic: | -39.3964 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 298.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.68 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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