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Chemical ID: 3990157
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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