Chemical ID: 6693044

c1ccc2c(c1)ccc(c2O)N=Nc3c4ccc(cc4c(cc3O)S(=O)(=O)O)N(=O)=O
Chemical ID:
6693044
Name [?]:
3-hydroxy-4-[(1-hydroxy-2-naphthyl)azo]-7-nitro-naphthalene-1-sulfonic acid
SMILES [?]:
c1ccc2c(c1)ccc(c2O)N=Nc3c4ccc(cc4c(cc3O)S(=O)(=O)O)N(=O)=O
InChi [?]:
InChI=1/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,17,16,8,19,22,5,18,4,15,20,9,23,21,14,10,12,13,29,24,11,30,31,26,27,28,25/E:(26,27)(28,29,30)/CRV:23.5,31.6/rA:31nCCCCCCCCCCONNCCCCCCCCCCOSOOONOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s9;w12;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;d14s22;s23;s21;d25;d25;s25;s18;d29;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H13N3O7S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:3.66855
Area:582.094
Solvation:-10.8838
Coulombic:-61.7831
Bond Count [?]
All:34
Single:19
Double:15
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:439.399
H-Bond Donors:3
H-Bond Acceptors:10
XLogP:3.85
LogP (Chemaxon):4.54

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