Chemical ID: 7093552

c1cc(ccc1N2C(=C(C(=O)NC23CCCCC3)C#N)S)Cl
Chemical ID:
7093552
Name [?]:
5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILES [?]:
c1cc(ccc1N2C(=C(C(=O)NC23CCCCC3)C#N)S)Cl
InChi [?]:
InChI=1/C16H16ClN3OS/c17-11-4-6-12(7-5-11)20-15(22)13(10-18)14(21)19-16(20)8-2-1-3-9-16/h4-7,22H,1-3,8-9H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:16,15,17,2,4,1,5,14,18,19,3,6,9,10,8,13,22,20,12,7,11,21/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCCCCCCNCCCONCCCCCCCNSCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s10;s7s12;s13;s14;s15;s16;s13s17;s9;t19;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16ClN3OS
All Atoms:38
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.93522
Area:480.462
Solvation:-2.07632
Coulombic:-34.3452
Bond Count [?]
All:24
Single:18
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:333.837
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.37
LogP (Chemaxon):4.56

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Descriptor Annotations

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