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Chemical ID: 4662355
Chemical ID:
4662355
Name [?]:
N'-methyl-3-nitro-pyridine-2,4-diamine
SMILES [?]:
CNc1ccnc(c1[N+](=O)[O-])N
InChi [?]:
InChI=1/C6H8N4O2/c1-8-4-2-3-9-6(7)5(4)10(11)12/h2-3H,1H3,(H3,7,8,9)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,8,7,12,2,6,9,10,11/E:(11,12)/CRV:10.5/rA:12nCNCCCNCCN+OO-N/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s7;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H8N4O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.8389 |
Area: | 322.016 |
Solvation: | -6.21148 |
Coulombic: | -47.4822 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 168.153 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 0.95 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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