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Chemical ID: 4272629
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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