Chemical ID: 4351983

c1ccc2c(c1)c(n[nH]c2=O)Cc3nc4ccccc4s3
Chemical ID:
4351983
Name [?]:
4-(benzothiazol-2-ylmethyl)-2H-phthalazin-1-one
SMILES [?]:
c1ccc2c(c1)c(n[nH]c2=O)Cc3nc4ccccc4s3
InChi [?]:
InChI=1/C16H11N3OS/c20-16-11-6-2-1-5-10(11)13(18-19-16)9-15-17-12-7-3-4-8-14(12)21-15/h1-8H,9H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,6,3,16,19,12,5,4,15,7,20,13,10,14,8,9,11,21/rA:21nCCCCCCCNNCOCCNCCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s7;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11N3OS
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.26183
Area:470.567
Solvation:-2.50235
Coulombic:-27.1122
Bond Count [?]
All:24
Single:15
Double:9
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:293.344
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.19
LogP (Chemaxon):3.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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