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Chemical ID: 6513891
Chemical ID:
6513891
Name [?]:
2-(1-naphthylamino)-5-nitro-benzoic acid
SMILES [?]:
c1ccc2c(c1)cccc2Nc3ccc(cc3C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H12N2O4/c20-17(21)14-10-12(19(22)23)8-9-16(14)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-10,18H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,3,9,14,13,16,5,15,4,17,10,12,18,11,21,19,20,22,23/E:(20,21)(22,23)/CRV:19.5/rA:23nCCCCCCCCCCNCCCCCCCOON+OO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s15;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.98422 |
Area: | 483.247 |
Solvation: | -8.09694 |
Coulombic: | -50.0429 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.288 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.53 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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