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Chemical ID: 4930656

Chemical ID:

4930656

Name [?]:

2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylaminoiminomethyl)benzoic acid

SMILES [?]:

c1ccc(c(c1)C=NNC2=NCCCCN2)C(=O)O

InChi [?]:

InChI=1/C13H16N4O2/c18-12(19)11-6-2-1-5-10(11)9-16-17-13-14-7-3-4-8-15-13/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)(H2,14,15,17)

InChi Info:

AuxInfo=1/1/N:1,2,13,14,6,3,12,15,7,5,4,17,10,11,16,8,9,18,19/E:(3,4)(7,8)(14,15)(18,19)/rA:19nCCCCCCCNNCNCCCCNCOO/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s11;s12;s13;s14;s10s15;s4;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₄O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.78625
Area:	444.637
Solvation:	-3.32968
Coulombic:	-55.0969

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	260.292
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	2.88
LogP (Chemaxon):	-1.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value