Chemical ID: 4089873

CCc1ccc2c(c1)C3(C(=O)N2)NN=C(S3)c4ccc(cc4)C
Chemical ID:
4089873
Name [?]:
None
SMILES [?]:
CCc1ccc2c(c1)C3(C(=O)N2)NN=C(S3)c4ccc(cc4)C
InChi [?]:
InChI=1/C18H17N3OS/c1-3-12-6-9-15-14(10-12)18(17(22)19-15)21-20-16(23-18)13-7-4-11(2)5-8-13/h4-10,21H,3H2,1-2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,23,2,19,21,4,18,22,5,8,20,3,17,7,6,15,10,9,12,14,13,11,16/E:(4,5)(7,8)/rA:23cCCCCCCCCCCONNNCSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s6s10;s9;s13;d14;s9s15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N3OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:10.8759
Area:522.043
Solvation:-2.1752
Coulombic:-36.3351
Bond Count [?]
All:26
Single:18
Double:8
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:323.413
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.52
LogP (Chemaxon):5.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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