Chemical ID: 6741297

Cn1c(=O)c2ccccc2c(n1)c3ccc(cc3)C(=O)[O-]
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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Descriptor Annotations

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