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Chemical ID: 4466671
Chemical ID:
4466671
Name [?]:
None
SMILES [?]:
Cc1cccc(c1)C2C3C4CCC(C4)C3c5cc(ccc5N2)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H22N2O2/c1-12-3-2-4-15(9-12)21-20-14-6-5-13(10-14)19(20)17-11-16(23(24)25)7-8-18(17)22-21/h2-4,7-9,11,13-14,19-22H,5-6,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,5,12,11,19,20,7,14,17,2,13,10,6,18,16,21,15,9,8,22,23,24,25/E:(24,25)/CRV:23.5/rA:25cCCCCCCCCCCCCCCCCCCCCCNN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s10s13;s9s13;s15;s16;d17;s18;d19;d16s20;s8s21;s18;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 6.18246 |
Area: | 502.257 |
Solvation: | -6.37396 |
Coulombic: | -25.8447 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 334.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.6 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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