Chemical ID: 6693225

c1cc(c(cc1NC(=O)CCC(C(=O)O)N)C(=O)O)N(=O)=O
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

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