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Chemical ID: 4185055
Chemical ID:
4185055
Name [?]:
None
SMILES [?]:
c1cc2n(c(=O)c1)CC3CC2CN(C3)Cc4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H19N3O3/c22-18-3-1-2-17-15-8-14(11-20(17)18)10-19(12-15)9-13-4-6-16(7-5-13)21(23)24/h1-7,14-15H,8-12H2
InChi Info:
AuxInfo=1/0/N:1,2,7,17,21,18,20,10,15,14,8,12,16,9,11,19,3,5,13,4,22,6,23,24/E:(4,5)(6,7)(23,24)/CRV:21.5/rA:24cCCCNCOCCCCCCNCCCCCCCCN+OO-/rB:s1;d2;s3;s4;d5;d1s5;s4;s8;s9;s3s10;s11;s12;s9s13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 4.45533 |
Area: | 491.351 |
Solvation: | -7.82844 |
Coulombic: | -32.9946 |
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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