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Chemical ID: 6741297
Chemical ID:
6741297
Name [?]:
4-(3-methyl-4-oxo-phthalazin-1-yl)benzoate
SMILES [?]:
Cn1c(=O)c2ccccc2c(n1)c3ccc(cc3)C(=O)[O-]
InChi [?]:
InChI=1/C16H12N2O3/c1-18-15(19)13-5-3-2-4-12(13)14(17-18)10-6-8-11(9-7-10)16(20)21/h2-9H,1H3,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,7,9,6,14,18,15,17,13,16,10,5,11,3,19,12,2,4,20,21/E:(6,7)(8,9)(20,21)/rA:21nCNCOCCCCCCCNCCCCCCCOO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s2d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N2O3- |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.8101 |
Area: | 457.995 |
Solvation: | -43.26 |
Coulombic: | -18.9553 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 279.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.86 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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