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Chemical ID: 7668758
Chemical ID:
7668758
Name [?]:
None
SMILES [?]:
Cc1c(c(n(n1)CC(C)C(=O)O)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H13N3O4/c1-5(9(13)14)4-11-7(3)8(12(15)16)6(2)10-11/h5H,4H2,1-3H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:9,1,13,7,8,2,4,3,10,6,5,14,11,12,15,16/E:(13,14)(15,16)/CRV:12.5/rA:16cCCCCNNCCCCOOCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s8;d10;s10;s4;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 16 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 3.05681 |
Area: | 403.05 |
Solvation: | -7.01944 |
Coulombic: | -43.3949 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 0.9 |
LogP (Chemaxon): | None |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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