Chemical ID: 6498421

c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O
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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