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Chemical ID: 6627327
Chemical ID:
6627327
Name [?]:
3-(1-oxophthalazin-2-yl)propanenitrile
SMILES [?]:
c1ccc2c(c1)cnn(c2=O)CCC#N
InChi [?]:
InChI=1/C11H9N3O/c12-6-3-7-14-11(15)10-5-2-1-4-9(10)8-13-14/h1-2,4-5,8H,3,7H2
InChi Info:
AuxInfo=1/0/N:1,2,13,6,3,14,12,7,5,4,10,15,8,9,11/rA:15nCCCCCCCNNCOCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s9;s12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9N3O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.24437 |
Area: | 380.795 |
Solvation: | -2.2755 |
Coulombic: | -18.3463 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 199.209 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.52 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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