ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3994280

Chemical ID:

3994280

Name [?]:

6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid

SMILES [?]:

c1cc2c(cc1C(=O)O)c3c([nH]2)CCCC3

InChi [?]:

InChI=1/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:15,14,16,13,1,2,5,6,10,4,11,3,7,12,8,9/E:(15,16)/rA:16nCCCCCCCOOCCNCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s3s11;s11;s13;s14;s10s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.8141
Area:	381.472
Solvation:	-1.7227
Coulombic:	-38.74

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	215.248
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.55
LogP (Chemaxon):	2.81

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