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Chemical ID: 5822597
Chemical ID:
5822597
Name [?]:
3-methyl-4-nitro-benzamide
SMILES [?]:
Cc1cc(ccc1[N+](=O)[O-])C(=O)N
InChi [?]:
InChI=1/C8H8N2O3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
InChi Info:
AuxInfo=1/1/N:1,5,6,3,2,4,7,11,13,8,12,9,10/E:(12,13)/CRV:10.5/rA:13nCCCCCCCN+OO-CON/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N2O3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.43082 |
Area: | 339.299 |
Solvation: | -7.05164 |
Coulombic: | -37.5656 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 180.161 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.9 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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