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Chemical ID: 6498421
Chemical ID:
6498421
Name [?]:
2-(3,5-dinitrobenzoyl)aminoacetic acid
SMILES [?]:
c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O
InChi [?]:
InChI=1/C9H7N3O7/c13-8(14)4-10-9(15)5-1-6(11(16)17)3-7(2-5)12(18)19/h1-3H,4H2,(H,10,15)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,5,16,2,6,4,17,13,15,7,10,18,19,14,8,9,11,12/E:(1,2)(6,7)(11,12)(13,14)(16,17,18,19)/CRV:11.5,12.5/rA:19nCCCCCCN+OO-N+OO-CONCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s2;d13;s13;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7N3O7 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -3.90296 |
Area: | 456.835 |
Solvation: | -15.3238 |
Coulombic: | -63.148 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 269.168 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 0.35 |
LogP (Chemaxon): | 0.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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