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Chemical ID: 6427067
Chemical ID:
6427067
Name [?]:
2-isopropoxy-5-nitro-aniline
SMILES [?]:
CC(C)Oc1ccc(cc1N)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H12N2O3/c1-6(2)14-9-4-3-7(11(12)13)5-8(9)10/h3-6H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,7,6,9,2,8,10,5,11,12,13,14,4/E:(1,2)(12,13)/CRV:11.5/rA:14nCCCOCCCCCCNN+OO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s8;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12N2O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.7176 |
Area: | 368.338 |
Solvation: | -7.49086 |
Coulombic: | -34.8212 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 196.203 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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