ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6995381

CCCCN1c2ccccc2C(=NNC(=O)COc3ccc4ccccc4c3)C1=O

Chemical ID:

6995381

Name [?]:

N-(1-butyl-2-oxo-indolin-3-ylidene)amino-2-(2-naphthyloxy)acetamide

SMILES [?]:

CCCCN1c2ccccc2C(=NNC(=O)COc3ccc4ccccc4c3)C1=O

InChi [?]:

InChI=1/C24H23N3O3/c1-2-3-14-27-21-11-7-6-10-20(21)23(24(27)29)26-25-22(28)16-30-19-13-12-17-8-4-5-9-18(17)15-19/h4-13,15H,2-3,14,16H2,1H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,3,24,25,9,8,23,26,10,7,21,20,4,28,17,22,27,19,11,6,15,12,29,14,13,5,16,30,18/rA:30nCCCCNCCCCCCCNNCOCOCCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;w12;s13;s14;d15;s15;s17;s18;s19;d20;s21;s22;d23;s24;d25;d22s26;d19s27;s5s12;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₃
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3536
Area:	656.854
Solvation:	-5.06773
Coulombic:	-47.0646

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.458
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.3
LogP (Chemaxon):	4.39

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