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Chemical ID: 6366709
Chemical ID:
6366709
Name [?]:
N-(2-methoxy-4-nitro-phenyl)-3-nitrido-propanamide
SMILES [?]:
COc1cc(ccc1NC(=O)CC#N)[N+](=O)[O-]
InChi [?]:
InChI=1/C10H9N3O4/c1-17-9-6-7(13(15)16)2-3-8(9)12-10(14)4-5-11/h2-3,6H,4H2,1H3,(H,12,14)
InChi Info:
AuxInfo=1/1/N:1,6,7,12,13,4,5,8,3,10,14,9,15,11,16,17,2/E:(15,16)/CRV:13.5/rA:17nCOCCCCCCNCOCCNN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;t13;s5;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9N3O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.97231 |
Area: | 420.353 |
Solvation: | -9.53653 |
Coulombic: | -38.1903 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 235.196 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.28 |
LogP (Chemaxon): | 1.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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