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Chemical ID: 4745856
Chemical ID:
4745856
Name [?]:
3-nitro-N-[2-(4-pyridyl)ethyl]pyridin-2-amine
SMILES [?]:
c1cc(c(nc1)NCCc2ccncc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12N4O2/c17-16(18)11-2-1-6-14-12(11)15-9-5-10-3-7-13-8-4-10/h1-4,6-8H,5,9H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,11,15,9,6,12,14,8,10,3,4,13,5,7,16,17,18/E:(3,4)(7,8)(17,18)/CRV:16.5/rA:18nCCCCNCNCCCCCNCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N4O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.91851 |
Area: | 437.577 |
Solvation: | -7.02092 |
Coulombic: | -35.5012 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 244.249 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.17 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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