Chemical ID: 3990157

Cc1cc(ccc1[N+](=O)[O-])C(=O)NCC(=O)O
Chemical ID:
3990157
Name [?]:
2-(3-methyl-4-nitro-benzoyl)aminoacetic acid
SMILES [?]:
Cc1cc(ccc1[N+](=O)[O-])C(=O)NCC(=O)O
InChi [?]:
InChI=1/C10H10N2O5/c1-6-4-7(2-3-8(6)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,5,6,3,14,2,4,7,15,11,13,8,16,17,12,9,10/E:(13,14)(16,17)/CRV:12.5/rA:17nCCCCCCCN+OO-CONCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H10N2O5
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:2.60197
Area:421.205
Solvation:-7.92814
Coulombic:-59.6252
Bond Count [?]
All:17
Single:11
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:238.197
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:0.8
LogP (Chemaxon):0.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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