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Chemical ID: 4168689
Chemical ID:
4168689
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)C(NCC3)c4cccc(c4)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H15N3O2/c21-20(22)12-5-3-4-11(10-12)16-17-14(8-9-18-16)13-6-1-2-7-15(13)19-17/h1-7,10,16,18-19H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,16,15,17,6,3,13,12,19,14,18,5,7,4,10,8,11,9,20,21,22/E:(21,22)/CRV:20.5/rA:22cCCCCCCCCNCNCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s7s12;s10;s14;d15;s16;d17;d14s18;s18;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.12871 |
Area: | 476.188 |
Solvation: | -6.776 |
Coulombic: | -33.5857 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 293.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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