Chemical ID: 5574865

Cc1nc2ccc(cc2s1)NC(=O)c3c4ccccc4c(=O)[nH]n3
Chemical ID:
5574865
Name [?]:
N-(2-methylbenzothiazol-6-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILES [?]:
Cc1nc2ccc(cc2s1)NC(=O)c3c4ccccc4c(=O)[nH]n3
InChi [?]:
InChI=1/C17H12N4O2S/c1-9-18-13-7-6-10(8-14(13)24-9)19-17(23)15-11-4-2-3-5-12(11)16(22)21-20-15/h2-8H,1H3,(H,19,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,6,5,8,2,7,15,20,4,9,14,21,12,3,11,24,23,22,13,10/rA:24nCCNCCCCCCSNCOCCCCCCCCONN/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s7;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;d14s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12N4O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.5263
Area:517.368
Solvation:-2.40787
Coulombic:-48.727
Bond Count [?]
All:27
Single:17
Double:10
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:336.369
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.63
LogP (Chemaxon):2.73

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Experimental Annotations

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Descriptor Annotations

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