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Chemical ID: 5160511

Chemical ID:

5160511

Name [?]:

3,7-diphenyl-5,6-dihydro-4H-diazepine

SMILES [?]:

c1ccc(cc1)C2=NN=C(CCC2)c3ccccc3

InChi [?]:

InChI=1/C17H16N2/c1-3-8-14(9-4-1)16-12-7-13-17(19-18-16)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

InChi Info:

AuxInfo=1/0/N:1,17,2,6,16,18,12,3,5,15,19,13,11,4,14,7,10,8,9/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/rA:19nCCCCCCCNNCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s10;s11;s7s12;s10;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.30264
Area:	443.748
Solvation:	-1.79105
Coulombic:	-6.18502

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	248.322
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.83
LogP (Chemaxon):	2.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value