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Chemical ID: 4989802
Chemical ID:
4989802
Name [?]:
4-benzamidonaphthalene-2,7-disulfonic acid
SMILES [?]:
c1ccc(cc1)C(=O)Nc2cc(cc3c2ccc(c3)S(=O)(=O)O)S(=O)(=O)O
InChi [?]:
InChI=1/C17H13NO7S2/c19-17(11-4-2-1-3-5-11)18-16-10-14(27(23,24)25)9-12-8-13(26(20,21)22)6-7-15(12)16/h1-10H,(H,18,19)(H,20,21,22)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,17,16,19,13,11,4,14,18,12,15,10,7,9,8,21,22,23,25,26,27,20,24/E:(2,3)(4,5)(20,21,22)(23,24,25)/CRV:26.6,27.6/rA:27nCCCCCCCONCCCCCCCCCCSOOOSOOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;d16;s17;s14d18;s18;d20;d20;s20;s12;d24;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO7S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3307 |
Area: | 579.229 |
Solvation: | -4.15003 |
Coulombic: | -53.4935 |
Bond Count [?]
All: | 29 |
Single: | 16 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.42 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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