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Chemical ID: 6610581
Chemical ID:
6610581
Name [?]:
dimethylcarbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
CN(C)C(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N
InChi [?]:
InChI=1/C11H13N3O5/c1-13(2)10(15)6-19-11(16)7-3-4-8(12)9(5-7)14(17)18/h3-5H,6,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,11,12,15,6,10,13,14,4,8,19,2,16,5,9,17,18,7/E:(1,2)(17,18)/CRV:14.5/rA:19nCNCCOCOCOCCCCCCN+OO-N/rB:s1;s2;s2;d4;s4;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.14085 |
Area: | 465.591 |
Solvation: | -8.49893 |
Coulombic: | -63.4217 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 267.238 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 0.87 |
LogP (Chemaxon): | 0.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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