Chemical ID: 4272629

c1cc(ccc1Nc2c(cc(cc2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])S(=O)(=O)N
Chemical ID:
4272629
Name [?]:
3,5-dinitro-4-(4-sulfamoylphenyl)amino-benzoic acid
SMILES [?]:
c1cc(ccc1Nc2c(cc(cc2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])S(=O)(=O)N
InChi [?]:
InChI=1/C13H10N4O8S/c14-26(24,25)9-3-1-8(2-4-9)15-12-10(16(20)21)5-7(13(18)19)6-11(12)17(22)23/h1-6,15H,(H,18,19)(H2,14,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,12,11,6,3,9,13,8,17,26,7,20,14,18,19,21,22,15,16,24,25,23/E:(1,2)(3,4)(5,6)(10,11)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:16.5,17.5,26.6/rA:26nCCCCCCNCCCCCCN+OO-COON+OO-SOON/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s9;d20;s20;s3;d23;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H10N4O8S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-3.05082
Area:545.037
Solvation:-16.6767
Coulombic:-68.7633
Bond Count [?]
All:27
Single:16
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:382.307
H-Bond Donors:4
H-Bond Acceptors:12
XLogP:1.92
LogP (Chemaxon):2.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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