ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7021596

Chemical ID:

7021596

Name [?]:

N-(5-methyl-2-oxo-1-propyl-indolin-3-ylidene)aminopyridine-3-carboxamide

SMILES [?]:

CCCN1c2ccc(cc2C(=NNC(=O)c3cccnc3)C1=O)C

InChi [?]:

InChI=1/C18H18N4O2/c1-3-9-22-15-7-6-12(2)10-14(15)16(18(22)24)20-21-17(23)13-5-4-8-19-11-13/h4-8,10-11H,3,9H2,1-2H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,24,2,18,17,7,6,19,3,9,21,8,16,10,5,11,14,22,20,12,13,4,15,23/rA:24nCCCNCCCCCCCNNCOCCCCNCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s4s11;d22;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₂
All Atoms:	42
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4436
Area:	542.129
Solvation:	-3.10965
Coulombic:	-43.1579

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	322.361
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.97
LogP (Chemaxon):	2.37

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