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Chemical ID: 7087310

Chemical ID:

7087310

Name [?]:

4-methyl-8-(4-phenylphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carbaldehyde

SMILES [?]:

Cc1ccn2c(c1)nc(c2C=O)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C21H16N2O/c1-15-11-12-23-19(14-24)21(22-20(23)13-15)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14H,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,23,20,24,15,17,14,18,3,4,7,11,2,19,16,13,10,6,9,8,5,12/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCNCCNCCCOCCCCCCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;d11;s9;s13;d14;s15;d16;d13s17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₂O
All Atoms:	40
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.80855
Area:	511.513
Solvation:	-2.97927
Coulombic:	-21.8658

Bond Count [?]

All:	27
Single:	16
Double:	11
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	312.365
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.95
LogP (Chemaxon):	5.02

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value