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Chemical ID: 4726582
Chemical ID:
4726582
Name [?]:
3-nitro-N-phenethyl-pyridin-2-amine
SMILES [?]:
c1ccc(cc1)CCNc2c(cccn2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H13N3O2/c17-16(18)12-7-4-9-14-13(12)15-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,3,5,12,7,14,8,4,11,10,15,9,16,17,18/E:(2,3)(5,6)(17,18)/CRV:16.5/rA:18nCCCCCCCCNCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.59932 |
Area: | 438.096 |
Solvation: | -6.35308 |
Coulombic: | -32.8471 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 243.261 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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