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Chemical ID: 4185075
Chemical ID:
4185075
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])CN2CC3CC(C2)c4cccc(=O)n4C3
InChi [?]:
InChI=1/C18H19N3O3/c22-18-6-2-5-17-15-7-14(11-20(17)18)10-19(12-15)9-13-3-1-4-16(8-13)21(23)24/h1-6,8,14-15H,7,9-12H2
InChi Info:
AuxInfo=1/0/N:1,19,2,6,18,20,14,4,10,12,24,16,3,13,15,5,17,21,11,23,7,22,8,9/E:(23,24)/CRV:21.5/rA:24cCCCCCCN+OO-CNCCCCCCCCCCONC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;s12;s13;s14;s11s15;s15;d17;s18;d19;s20;d21;s17s21;s13s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 4.45736 |
Area: | 492.798 |
Solvation: | -7.86259 |
Coulombic: | -32.9596 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 325.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.47 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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