ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4826455

CCc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCc5c4cccc5

Chemical ID:

4826455

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCc5c4cccc5

InChi [?]:

InChI=1/C23H23N9O2/c1-2-15-7-9-16(10-8-15)13-25-27-23(33)20-19(32(30-26-20)22-21(24)28-34-29-22)14-31-12-11-17-5-3-4-6-18(17)31/h3-10,13H,2,11-12,14H2,1H3,(H2,24,28)(H,27,33)

InChi Info:

AuxInfo=1/1/N:1,2,33,32,34,31,4,8,5,7,28,27,9,25,3,6,29,30,15,14,20,19,12,24,10,18,11,21,23,17,26,16,13,22/E:(7,8)(9,10)/rA:34cCCCCCCCCCNNCOCCNNNCCNONNCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;d14;s15;s16;s14d17;s16;s19;d20;s21;d19s22;s20;s15;s25;s26;s27;s28;s26s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₉O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0792
Area:	680.877
Solvation:	-3.94275
Coulombic:	-54.0216

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	457.488
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	5.05
LogP (Chemaxon):	4.05

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