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Chemical ID: 6208098

c1ccc2c(c1)CCN2Cc3c(nnn3c4c(non4)N)C(=O)NN=Cc5cccc(c5)O

Chemical ID:

6208098

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-hydroxyphenyl)methyleneamino]-5-(indolin-1-ylmethyl)triazole-4-carboxamide

SMILES [?]:

c1ccc2c(c1)CCN2Cc3c(nnn3c4c(non4)N)C(=O)NN=Cc5cccc(c5)O

InChi [?]:

InChI=1/C21H19N9O3/c22-19-20(27-33-26-19)30-17(12-29-9-8-14-5-1-2-7-16(14)29)18(24-28-30)21(32)25-23-11-13-4-3-6-15(31)10-13/h1-7,10-11,31H,8-9,12H2,(H2,22,26)(H,25,32)

InChi Info:

AuxInfo=1/1/N:1,2,29,28,6,30,3,7,8,32,26,10,27,5,31,4,11,12,17,16,22,21,25,13,24,18,20,14,9,15,33,23,19/rA:33cCCCCCCCCNCCCNNNCCNONNCONNCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d16s19;s17;s12;d22;s22;s24;w25;s26;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₉O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4913
Area:	650.52
Solvation:	-4.77169
Coulombic:	-69.0018

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	445.434
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	3.74
LogP (Chemaxon):	2.91

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