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Chemical ID: 4821601

CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN3CCc4c3cccc4)c5ccc(cc5O)O

Chemical ID:

4821601

Name [?]:

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

SMILES [?]:

CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN3CCc4c3cccc4)c5ccc(cc5O)O

InChi [?]:

InChI=1/C22H21N9O4/c1-12(15-7-6-14(32)10-18(15)33)24-26-22(34)19-17(31(29-25-19)21-20(23)27-35-28-21)11-30-9-8-13-4-2-3-5-16(13)30/h2-7,10,32-33H,8-9,11H2,1H3,(H2,23,27)(H,26,34)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,24,30,29,21,20,32,18,2,22,31,28,23,8,33,7,13,12,5,17,3,11,4,14,16,10,19,9,35,34,6,15/rA:35cCCNNCOCCNNNCCNONNCNCCCCCCCCCCCCCCOO/rB:s1;w2;s3;s4;d5;s5;d7;s8;s9;s7d10;s9;s12;d13;s14;d12s15;s13;s8;s18;s19;s20;s21;s19s22;d23;s24;d25;d22s26;s2;s28;d29;s30;d31;d28s32;s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₉O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.803
Area:	685.663
Solvation:	-6.33858
Coulombic:	-82.8929

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	475.46
H-Bond Donors:	5
H-Bond Acceptors:	7
XLogP:	3.48
LogP (Chemaxon):	2.25

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

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Chemical Mix	Source	External ID	Descriptor	Value