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Chemical ID: 5837388
Chemical ID:
5837388
Name [?]:
2-amino-2-(3-nitrophenyl)-acetic acid
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(C(=O)O)N
InChi [?]:
InChI=1/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,3,5,10,11,14,7,12,13,8,9/E:(11,12)(13,14)/CRV:10.5/rA:14cCCCCCCN+OO-CCOON/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s11;s10;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N2O4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.26876 |
Area: | 361.279 |
Solvation: | -7.76321 |
Coulombic: | -50.7938 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 196.16 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | -2.01 |
LogP (Chemaxon): | -1.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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