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Chemical ID: 4725511
Chemical ID:
4725511
Name [?]:
N-[(3,4-difluorophenyl)methyl]-3-nitro-pyridin-2-amine
SMILES [?]:
c1cc(c(nc1)NCc2ccc(c(c2)F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H9F2N3O2/c13-9-4-3-8(6-10(9)14)7-16-12-11(17(18)19)2-1-5-15-12/h1-6H,7H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,10,11,6,14,8,9,12,13,3,4,16,15,5,7,17,18,19/E:(18,19)/CRV:17.5/rA:19nCCCCNCNCCCCCCCFFN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;s12;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9F2N3O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.59698 |
Area: | 424.95 |
Solvation: | -8.02678 |
Coulombic: | -39.0538 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 265.216 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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