Chemical ID: 4166585

Cc1c2ccccc2c(=O)[nH]n1
Chemical ID:
4166585
Name [?]:
4-methyl-2H-phthalazin-1-one
SMILES [?]:
Cc1c2ccccc2c(=O)[nH]n1
InChi [?]:
InChI=1/C9H8N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,7,2,3,8,9,12,11,10/rA:12nCCCCCCCCCONN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;d2s11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8N2O
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:6.16136
Area:310.601
Solvation:-1.60367
Coulombic:-20.8287
Bond Count [?]
All:13
Single:8
Double:5
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:160.173
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.12
LogP (Chemaxon):1.03

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Experimental Annotations

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Descriptor Annotations

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