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Chemical ID: 4119370
Chemical ID:
4119370
Name [?]:
4-(2-aminophenyl)amino-4-oxo-butanoic acid
SMILES [?]:
c1ccc(c(c1)N)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C10H12N2O3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6,11H2,(H,12,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,12,5,4,9,13,7,8,10,14,15/E:(14,15)/rA:15nCCCCCCNNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;d9;s9;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12N2O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.79003 |
Area: | 391.521 |
Solvation: | -2.99799 |
Coulombic: | -61.4615 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 208.214 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | -0.17 |
LogP (Chemaxon): | 0.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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