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Chemical ID: 4715611
Chemical ID:
4715611
Name [?]:
4-indan-5-yl-2H-phthalazin-1-one
SMILES [?]:
c1ccc2c(c1)c(n[nH]c2=O)c3ccc4c(c3)CCC4
InChi [?]:
InChI=1/C17H14N2O/c20-17-15-7-2-1-6-14(15)16(18-19-17)13-9-8-11-4-3-5-12(11)10-13/h1-2,6-10H,3-5H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,19,20,18,6,3,14,13,17,15,16,12,5,4,7,10,8,9,11/rA:20nCCCCCCCNNCOCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s7;s12;d13;s14;d15;d12s16;s16;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.22149 |
Area: | 436.026 |
Solvation: | -1.67917 |
Coulombic: | -22.9642 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 262.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.72 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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