ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6452575

c1cc(c(cc1Cl)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCCC4)O

Chemical ID:

6452575

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-chloro-2-hydroxy-phenyl)methyleneamino]-5-(1-piperidylmethyl)triazole-4-carboxamide

SMILES [?]:

c1cc(c(cc1Cl)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCCC4)O

InChi [?]:

InChI=1/C18H20ClN9O3/c19-12-4-5-14(29)11(8-12)9-21-23-18(30)15-13(10-27-6-2-1-3-7-27)28(26-22-15)17-16(20)24-31-25-17/h4-5,8-9,29H,1-3,6-7,10H2,(H2,20,24)(H,23,30)

InChi Info:

AuxInfo=1/1/N:28,27,29,1,2,26,30,5,8,24,4,6,14,3,13,19,18,11,7,23,9,17,10,20,22,16,25,15,31,12,21/E:(2,3)(6,7)/rA:31nCCCCCCClCNNCOCCNNNCCNONNCNCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;s4;w8;s9;s10;d11;s11;d13;s14;s15;s13d16;s15;s18;d19;s20;d18s21;s19;s14;s24;s25;s26;s27;s28;s25s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀ClN₉O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7036
Area:	632.304
Solvation:	-4.10398
Coulombic:	-67.1829

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	445.863
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	3.21
LogP (Chemaxon):	2.01

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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