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Chemical ID: 4806034

c1ccc(cc1)c2csc3c2c(ncn3)NN=Cc4ccnc5c4cccc5

Chemical ID:

4806034

Name [?]:

7-phenyl-N-(4-quinolylmethyleneamino)-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amine

SMILES [?]:

c1ccc(cc1)c2csc3c2c(ncn3)NN=Cc4ccnc5c4cccc5

InChi [?]:

InChI=1/C22H15N5S/c1-2-6-15(7-3-1)18-13-28-22-20(18)21(24-14-25-22)27-26-12-16-10-11-23-19-9-5-4-8-17(16)19/h1-14H,(H,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,26,27,3,5,25,28,20,21,18,8,14,4,19,24,7,23,11,12,10,22,13,15,17,16,9/E:(2,3)(6,7)/rA:28nCCCCCCCCSCCCNCNNNCCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7s10;d11;s12;d13;d10s14;s12;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;d25;s26;s23d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅N₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0415
Area:	558.655
Solvation:	-2.92492
Coulombic:	-28.1971

Bond Count [?]

All:	32
Single:	19
Double:	13
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	381.454
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.6
LogP (Chemaxon):	5.62

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value