ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5797674

C=CCN(c1ccccc1)C(=O)c2ccc3c(c2)nc(c(n3)c4ccccc4)c5ccccc5

Chemical ID:

5797674

Name [?]:

N-allyl-N,2,3-triphenyl-quinoxaline-6-carboxamide

SMILES [?]:

C=CCN(c1ccccc1)C(=O)c2ccc3c(c2)nc(c(n3)c4ccccc4)c5ccccc5

InChi [?]:

InChI=1/C30H23N3O/c1-2-20-33(25-16-10-5-11-17-25)30(34)24-18-19-26-27(21-24)32-29(23-14-8-4-9-15-23)28(31-26)22-12-6-3-7-13-22/h2-19,21H,1,20H2

InChi Info:

AuxInfo=1/0/N:1,2,26,32,8,25,27,31,33,7,9,24,28,30,34,6,10,14,15,3,18,23,29,13,5,16,17,21,20,11,22,19,4,12/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34nCCCNCCCCCCCOCCCCCCNCCNCCCCCCCCCCCC/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s4;d11;s11;s13;d14;s15;s16;d13s17;d17;s19;d20;d16s21;s21;s23;d24;s25;d26;d23s27;s20;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₃N₃O
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7923
Area:	663.249
Solvation:	-2.78892
Coulombic:	-35.1282

Bond Count [?]

All:	38
Single:	22
Double:	16
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	441.523
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.23
LogP (Chemaxon):	6.96

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