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Chemical ID: 5215254
Chemical ID:
5215254
Name [?]:
methyl 2-methylamino-5-nitro-benzoate
SMILES [?]:
CNc1ccc(cc1C(=O)OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H10N2O4/c1-10-8-4-3-6(11(13)14)5-7(8)9(12)15-2/h3-5,10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,5,4,7,6,8,3,9,2,13,10,14,15,11/E:(13,14)/CRV:11.5/rA:15nCNCCCCCCCOOCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s6;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N2O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.27443 |
Area: | 384.067 |
Solvation: | -7.32726 |
Coulombic: | -41.5427 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 210.187 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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