ChemDB: Chemical Search
Download
Chemical ID: 6693225
Chemical ID:
6693225
Name [?]:
5-(4-amino-4-carboxy-butanoyl)amino-2-nitro-benzoic acid
SMILES [?]:
c1cc(c(cc1NC(=O)CCC(C(=O)O)N)C(=O)O)N(=O)=O
InChi [?]:
InChI=1/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,11,2,10,5,6,4,12,3,8,17,13,16,7,20,9,18,19,14,15,21,22/E:(17,18)(19,20)(21,22)/CRV:15.5/rA:22cCCCCCCNCOCCCCOONCOONOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;d13;s13;s12;s4;d17;s17;s3;d20;d20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3O7 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.49984 |
Area: | 504.128 |
Solvation: | -11.1034 |
Coulombic: | -91.9277 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 311.248 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 10 |
XLogP: | -2.49 |
LogP (Chemaxon): | -2.41 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|