Chemical ID: 5569974

c1ccc2c(c1)c(cc(c2O)N=Nc3cccc(c3)C=Cc4[nH]c5ccccc5n4)S(=O)(=O)O
Chemical ID:
5569974
Name [?]:
3-[3-[2-(1H-benzoimidazol-2-yl)vinyl]phenyl]azo-4-hydroxy-naphthalene-1-sulfonic acid
SMILES [?]:
c1ccc2c(c1)c(cc(c2O)N=Nc3cccc(c3)C=Cc4[nH]c5ccccc5n4)S(=O)(=O)O
InChi [?]:
InChI=1/C25H18N4O4S/c30-25-19-9-2-1-8-18(19)23(34(31,32)33)15-22(25)29-28-17-7-5-6-16(14-17)12-13-24-26-20-10-3-4-11-21(20)27-24/h1-15,30H,(H,26,27)(H,31,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,26,27,16,17,15,6,3,25,28,20,21,19,8,18,14,5,4,24,29,9,7,22,10,23,30,13,12,11,32,33,34,31/E:(3,4)(10,11)(20,21)(26,27)(31,32,33)/CRV:34.6/rA:34nCCCCCCCCCCONNCCCCCCCCCNCCCCCCNSOOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s9;w12;s13;s14;d15;s16;d17;d14s18;s18;w20;s21;s22;s23;s24;d25;s26;d27;d24s28;d22s29;s7;d31;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H18N4O4S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:11.3384
Area:629.697
Solvation:-4.40398
Coulombic:-54.1436
Bond Count [?]
All:38
Single:22
Double:16
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:470.501
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.05
LogP (Chemaxon):3.14

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue